************************************************************************ *************** 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 07:45:26 2020 Host name : nazare116 * 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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.00000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.842520 0.000000 1.000000 0.000000 IC 7.842520 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64440.89 MHz ( 2.149517 cm-1) @ Nuclear repulsion energy : 24.500000000000 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 0.15 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 3.88 seconds Total CPU time used in HERMIT: 4.25 seconds Total wall time used in HERMIT: 1.19 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 -15.710764 -1.377456 -0.467665 Huckel EHT eigenvalues for symmetry : 2 -0.656200 Huckel EHT eigenvalues for symmetry : 3 -0.656200 Huckel EHT eigenvalues for symmetry : 5 -15.698929 -0.810175 -0.212611 Huckel EHT eigenvalues for symmetry : 6 -0.361200 Huckel EHT eigenvalues for symmetry : 7 -0.361200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare116 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 0.26 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -108.617201386 3.28D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007812 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.976658957 6.83D-01 -3.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.992803 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.993318671 1.24D-01 -1.67D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999890 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.994530668 2.75D-02 -1.21D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999287 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.994601725 3.94D-03 -7.11D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999512 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.994603518 3.91D-04 -1.79D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999499 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.994603531 3.86D-05 -1.37D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999503 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.994603532 6.51D-06 -1.58D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999503 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.994603532 8.74D-07 -5.63D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.994603531528 8.74D-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 -15.66845238 -1.49956012 -0.63748890 0.28476071 0.39331096 0.76579752 1.08641405 1.24587263 1.66257402 2.52584575 2.68803113 3.00135688 3.04833598 3.40942523 4.76399487 6.62879912 6.91697651 7.12993604 7.20046407 8.47753240 8.79226270 9.00043054 9.01371070 2 B3u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558 2.70031059 3.14965825 3.65116152 6.66590576 7.33472054 8.68876759 8.71004745 8.88701300 10.59768449 11.45822420 25.90218814 3 B2u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558 2.70031059 3.14965825 3.65116152 6.66590576 7.33472054 8.68876759 8.71004745 8.88701300 10.59768449 11.45822420 25.90218814 4 B1g 0.76579752 2.52584575 3.00135688 6.91697651 7.12993604 8.79226270 9.00043054 10.46868207 5 B1u -15.66393184 -0.76580435 0.28230897 0.58540683 0.91859668 1.14070851 1.29150961 1.64657999 2.63950711 3.09698137 3.29017522 3.52573487 3.76339315 4.65203605 6.21740506 6.98554486 7.38034246 8.55718304 8.98552428 9.21899631 9.46960738 10.52574154 6 B2g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663 2.97204754 3.42496617 5.03385102 7.66270864 8.30814027 8.81995743 8.92406718 9.96201807 12.77820573 18.63709795 26.76939522 7 B3g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663 2.97204754 3.42496617 5.03385102 7.66270864 8.30814027 8.81995743 8.92406718 9.96201807 12.77820573 18.63709795 26.76939522 8 Au 1.14070851 3.09698137 3.76339315 7.38034246 8.55718304 9.46960738 10.52574154 12.07768341 E(LUMO) : 0.17003524 au (symmetry 6) - E(HOMO) : -0.63113152 au (symmetry 3) ------------------------------------------ gap : 0.80116676 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.635 0.357 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.994603531528 @ Nuclear repulsion: 24.500000000000 @ Electronic energy: -133.494603531528 @ Final gradient norm: 0.000000873954 Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare116 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 0.7089 -0.0122 0.0024 0.0888 -0.0031 -0.0000 0.1575 2 N :s 0.0094 0.6578 0.2315 0.0952 0.0175 -0.0000 0.9809 3 N :s 0.0004 0.0080 -0.0290 -0.8227 0.3055 0.0000 -2.0383 4 N :s -0.0049 -0.0986 0.0589 -0.1796 0.1755 -0.0000 0.9656 5 N :s -0.0036 -0.1328 0.2113 3.1620 -0.3716 -0.0000 3.3454 6 N :pz -0.0089 -0.3742 0.7082 -0.1629 -0.1693 -0.0000 -0.0924 7 N :pz 0.0043 0.0042 -0.0037 0.2005 0.5225 -0.0000 -0.2482 8 N :pz 0.0043 0.1171 -0.1051 -0.8697 -2.5710 0.0000 1.7828 9 N :pz 0.0021 0.0795 -0.0724 0.1053 1.9368 0.0000 -1.3954 10 N :dxx -0.0006 -0.0007 0.0016 -0.0309 0.0058 -0.0788 -0.0701 11 N :dyy -0.0006 -0.0007 0.0016 -0.0309 0.0058 0.0788 -0.0701 12 N :dzz -0.0008 0.0051 -0.0025 -0.0226 -0.0076 0.0000 0.0089 13 N :dxx 0.0002 -0.0074 0.0040 -0.0466 -0.0092 0.3467 -0.0773 14 N :dyy 0.0002 -0.0074 0.0040 -0.0466 -0.0092 -0.3467 -0.0773 15 N :dzz 0.0026 0.0185 -0.0218 -0.1130 0.1214 0.0000 -0.4663 16 N :dxx 0.0001 -0.0004 -0.0110 -0.5913 0.1944 -0.3253 -1.2985 17 N :dyy 0.0001 -0.0004 -0.0110 -0.5913 0.1944 0.3253 -1.2985 18 N :dzz 0.0003 0.0076 -0.0158 -0.5832 -0.0518 0.0000 -0.3602 19 N :fxxz -0.0001 -0.0003 -0.0001 0.0072 0.0153 0.0023 -0.0044 20 N :fyyz -0.0001 -0.0003 -0.0001 0.0072 0.0153 -0.0023 -0.0044 21 N :fzzz -0.0002 -0.0022 0.0015 0.0065 0.0124 0.0000 -0.0011 22 N :fxxz -0.0000 -0.0036 0.0030 0.0941 0.2576 -0.0016 -0.1264 23 N :fyyz -0.0000 -0.0036 0.0030 0.0941 0.2576 0.0016 -0.1264 24 N :fzzz -0.0002 -0.0063 0.0046 0.0900 0.3103 -0.0000 -0.2747 25 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 -0.0331 -0.0255 26 N :g500 -0.0001 0.0008 -0.0005 -0.0197 0.0074 -0.0000 -0.0509 27 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 -0.0340 -0.0242 28 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 0.0331 -0.0255 29 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 0.0340 -0.0242 30 N :g500 -0.0003 -0.0001 0.0005 -0.0030 -0.0077 0.0000 0.0200 Orbital 8 9 10 11 12 13 1 N :s -0.1635 0.0725 0.0000 0.1852 -0.0000 0.3609 2 N :s -0.9488 0.3316 0.0000 0.4457 -0.0000 0.8524 3 N :s 0.8866 0.0311 -0.0000 -4.5926 0.0000 -3.4243 4 N :s -2.1140 3.4190 0.0000 5.1480 -0.0000 6.5623 5 N :s -1.6053 -0.8124 0.0000 2.4790 -0.0000 1.9121 6 N :pz -0.5177 -0.3501 0.0000 0.0407 -0.0000 -0.3270 7 N :pz -0.7849 -3.2640 0.0000 -0.3303 -0.0000 0.3258 8 N :pz 4.0683 12.5166 -0.0000 3.2037 0.0000 -2.4180 9 N :pz -1.2804 0.2975 -0.0000 -1.2554 -0.0000 0.7244 10 N :dxx 0.0326 0.0080 0.1200 -0.1082 -0.1507 -0.1239 11 N :dyy 0.0326 0.0080 -0.1200 -0.1082 0.1507 -0.1239 12 N :dzz 0.0870 -0.1385 -0.0000 0.0364 0.0000 -0.1966 13 N :dxx 0.1189 -0.1833 -0.7888 -0.0594 1.0457 -0.3978 14 N :dyy 0.1189 -0.1833 0.7888 -0.0594 -1.0457 -0.3978 15 N :dzz -0.1754 0.9356 -0.0000 -1.5152 -0.0000 0.3477 16 N :dxx 0.3980 0.4726 0.2116 -1.3510 -0.1961 -0.8150 17 N :dyy 0.3980 0.4726 -0.2116 -1.3510 0.1961 -0.8150 18 N :dzz 1.4630 -1.9344 -0.0000 -0.0073 0.0000 -1.6884 19 N :fxxz -0.0258 -0.0649 -0.0221 -0.0173 -0.0265 0.0286 20 N :fyyz -0.0258 -0.0649 0.0221 -0.0173 0.0265 0.0286 21 N :fzzz -0.0154 -0.0957 -0.0000 0.0114 0.0000 0.0083 22 N :fxxz -0.3891 -1.4567 0.2380 -0.2828 0.2242 0.3029 23 N :fyyz -0.3891 -1.4567 -0.2380 -0.2828 -0.2242 0.3029 24 N :fzzz -0.5404 -1.2513 0.0000 -0.7513 -0.0000 0.5846 25 N :g500 0.0076 0.0124 0.0579 -0.0522 -0.0719 -0.0322 26 N :g500 0.0151 0.0248 0.0000 -0.1044 -0.0000 -0.0644 27 N :g500 0.0330 -0.0519 0.0638 -0.0289 -0.0635 -0.1040 28 N :g500 0.0076 0.0124 -0.0579 -0.0522 0.0719 -0.0322 29 N :g500 0.0330 -0.0519 -0.0638 -0.0289 0.0635 -0.1040 30 N :g500 0.0397 -0.1006 -0.0000 0.0789 0.0000 -0.0981 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025 2 N :px -0.0118 0.7443 -0.4962 2.1707 -0.0000 0.3692 2.0306 3 N :px -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023 4 N :px -0.0401 1.1099 -0.3404 0.7525 -0.0000 0.0531 0.7920 5 N :dxz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076 6 N :dxz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418 7 N :dxz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257 8 N :fxxx 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745 9 N :fxyy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745 10 N :fxzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850 11 N :fxxx -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362 12 N :fxyy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362 13 N :fxzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031 14 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031 15 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031 16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013 Orbital 8 9 10 11 1 N :px 0.1925 0.0000 -1.0470 -3.8892 2 N :px 0.5319 -0.0000 0.4862 0.4994 3 N :px -0.8224 -0.0000 -0.0176 5.1936 4 N :px -0.0646 -0.0000 0.2933 0.7579 5 N :dxz 0.1192 -0.0000 -1.1558 0.7913 6 N :dxz -0.9342 -0.0000 4.6654 -3.1298 7 N :dxz 0.6262 -0.0000 -0.5317 0.3414 8 N :fxxx -0.0087 0.0120 -0.0297 0.1328 9 N :fxyy -0.0087 -0.0361 -0.0297 0.1328 10 N :fxzz 0.0773 0.0000 0.1779 0.1703 11 N :fxxx 0.2885 -0.0233 0.0591 -0.4873 12 N :fxyy 0.2885 0.0699 0.0591 -0.4873 13 N :fxzz -0.5601 0.0000 0.0383 -0.5924 14 N :g500 0.0438 -0.1290 -0.3585 0.2893 15 N :g500 0.0438 0.3869 -0.3585 0.2893 16 N :g500 0.0510 0.0000 -0.5981 0.3465 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025 2 N :py -0.0118 0.7443 -0.4962 2.1707 0.0000 0.3692 2.0306 3 N :py -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023 4 N :py -0.0401 1.1099 -0.3404 0.7525 0.0000 0.0531 0.7920 5 N :dyz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076 6 N :dyz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418 7 N :dyz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257 8 N :fxxy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745 9 N :fyyy 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745 10 N :fyzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850 11 N :fxxy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362 12 N :fyyy -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362 13 N :fyzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031 14 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031 15 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031 16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013 Orbital 8 9 10 11 1 N :py 0.1925 -0.0000 -1.0470 -3.8892 2 N :py 0.5319 0.0000 0.4862 0.4994 3 N :py -0.8224 0.0000 -0.0176 5.1936 4 N :py -0.0646 0.0000 0.2933 0.7579 5 N :dyz 0.1192 0.0000 -1.1558 0.7913 6 N :dyz -0.9342 -0.0000 4.6654 -3.1298 7 N :dyz 0.6262 0.0000 -0.5317 0.3414 8 N :fxxy -0.0087 -0.0361 -0.0297 0.1328 9 N :fyyy -0.0087 0.0120 -0.0297 0.1328 10 N :fyzz 0.0773 0.0000 0.1779 0.1703 11 N :fxxy 0.2885 0.0699 0.0591 -0.4873 12 N :fyyy 0.2885 -0.0233 0.0591 -0.4873 13 N :fyzz -0.5601 -0.0000 0.0383 -0.5924 14 N :g500 0.0438 0.3869 -0.3585 0.2893 15 N :g500 0.0438 -0.1290 -0.3585 0.2893 16 N :g500 0.0510 0.0000 -0.5981 0.3465 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1577 0.2400 0.3014 0.0000 0.2831 2.5060 0.5914 2 N :dxy -0.6934 -1.5775 -2.0913 -0.0000 -1.3400 -9.5964 -2.0800 3 N :dxy 0.6506 0.4232 0.3923 0.0000 0.1556 0.6981 0.1585 4 N :fxyz -0.0045 -0.0442 0.0531 0.0000 -0.2940 -0.1713 0.7665 5 N :fxyz 0.0032 0.4759 -0.4484 -0.0000 0.1586 0.0146 -0.3616 6 N :g500 0.0661 0.1158 0.1439 0.1985 0.0652 1.0018 0.1603 7 N :g500 0.0661 0.1158 0.1439 -0.1985 0.0652 1.0018 0.1603 8 N :g500 0.0680 0.1276 0.1270 0.0000 0.4817 0.8885 0.4064 Orbital 8 1 N :dxy -2.0893 2 N :dxy 13.0923 3 N :dxy -0.6665 4 N :fxyz -0.0738 5 N :fxyz 0.0653 6 N :g500 -1.4667 7 N :g500 -1.4667 8 N :g500 -1.4368 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0025 0.0068 0.0999 0.0042 -0.0000 0.1287 2 N :s 0.0077 0.6224 -0.2017 0.2979 -0.4091 -0.0000 0.5776 3 N :s 0.0010 0.0048 0.0497 -1.3088 -0.4794 -0.0000 -1.4621 4 N :s -0.0023 0.0407 -4.8440 -3.3195 8.5641 0.0000 -11.2322 5 N :s -0.0046 0.0191 -8.8051 26.1956 14.0784 -0.0000 10.2199 6 N :pz -0.0076 0.3375 -0.0609 -0.1512 0.3030 0.0000 0.8416 7 N :pz 0.0046 0.0022 -0.6590 -0.2922 1.1373 -0.0000 -1.6353 8 N :pz 0.0005 -0.0661 6.2636 1.1796 -11.3761 -0.0000 13.8553 9 N :pz 0.0021 -0.0203 4.4127 -6.9682 -5.2335 0.0000 -1.3309 10 N :dxx -0.0006 0.0020 -0.0010 -0.0380 -0.0174 0.0779 -0.0478 11 N :dyy -0.0006 0.0020 -0.0010 -0.0380 -0.0174 -0.0779 -0.0478 12 N :dzz -0.0007 0.0010 -0.0059 -0.0307 0.0133 0.0000 -0.0338 13 N :dxx 0.0004 0.0001 0.0155 -0.0751 -0.0672 -0.3551 -0.0643 14 N :dyy 0.0004 0.0001 0.0155 -0.0751 -0.0672 0.3551 -0.0643 15 N :dzz 0.0018 -0.0041 -0.1644 -0.1822 0.2794 -0.0000 -0.5404 16 N :dxx 0.0004 0.0074 -0.0237 -1.5451 -0.3856 0.5957 -1.7272 17 N :dyy 0.0004 0.0074 -0.0237 -1.5451 -0.3856 -0.5957 -1.7272 18 N :dzz 0.0007 0.0062 -1.3041 -1.4150 2.2703 0.0000 -3.7405 19 N :fxxz -0.0001 0.0004 -0.0129 -0.0067 0.0225 0.0052 -0.0353 20 N :fyyz -0.0001 0.0004 -0.0129 -0.0067 0.0225 -0.0052 -0.0353 21 N :fzzz -0.0001 0.0003 0.0064 0.0042 -0.0108 -0.0000 0.0157 22 N :fxxz 0.0002 0.0046 -0.3572 -0.1149 0.6303 -0.0412 -0.8346 23 N :fyyz 0.0002 0.0046 -0.3572 -0.1149 0.6303 0.0412 -0.8346 24 N :fzzz 0.0002 0.0038 -0.2127 -0.1111 0.3562 -0.0000 -0.5575 25 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 0.0311 -0.0136 26 N :g500 -0.0002 0.0007 0.0034 -0.0279 -0.0160 0.0000 -0.0271 27 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 0.0379 -0.0205 28 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 -0.0311 -0.0136 29 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 -0.0379 -0.0205 30 N :g500 -0.0002 0.0005 -0.0141 -0.0100 0.0246 0.0000 -0.0372 Orbital 8 9 10 11 12 1 N :s -0.1879 0.0590 0.0000 -0.3632 -0.0694 2 N :s -1.3006 0.1973 0.0000 -0.7282 -0.2802 3 N :s 2.8131 -0.2056 0.0000 7.3212 0.9878 4 N :s -10.5926 -26.0173 0.0000 -13.6459 -1.9759 5 N :s -24.5615 -5.5646 0.0000 -19.5471 3.9084 6 N :pz 0.5370 -0.8759 -0.0000 -0.1968 -0.0631 7 N :pz -0.7733 -4.7798 0.0000 0.6423 -0.7079 8 N :pz 11.2082 38.4749 -0.0000 2.0790 0.8777 9 N :pz 6.5979 3.2956 -0.0000 4.4060 -0.9887 10 N :dxx 0.0674 -0.0143 -0.1240 0.1737 0.0024 11 N :dyy 0.0674 -0.0143 0.1240 0.1737 0.0024 12 N :dzz 0.0459 -0.0311 -0.0000 0.1426 0.0845 13 N :dxx 0.2005 0.1030 0.9499 0.5185 0.2199 14 N :dyy 0.2005 0.1030 -0.9499 0.5185 0.2199 15 N :dzz 0.0285 -1.1571 0.0000 0.7683 -0.1506 16 N :dxx 2.1681 -0.7940 -0.5408 2.9339 -0.4524 17 N :dyy 2.1681 -0.7940 0.5408 2.9339 -0.4524 18 N :dzz -0.9140 -6.1293 0.0000 1.3787 -0.0212 19 N :fxxz -0.0133 -0.0946 -0.0231 0.0137 -0.0295 20 N :fyyz -0.0133 -0.0946 0.0231 0.0137 -0.0295 21 N :fzzz 0.0021 0.0406 0.0000 -0.0073 0.0191 22 N :fxxz -0.4860 -2.4278 0.3403 0.2382 0.4654 23 N :fyyz -0.4860 -2.4278 -0.3403 0.2382 0.4654 24 N :fzzz -0.2234 -1.5698 0.0000 0.3303 -0.3080 25 N :g500 0.0301 0.0042 -0.0568 0.0686 -0.0033 26 N :g500 0.0601 0.0084 -0.0000 0.1371 -0.0066 27 N :g500 0.0374 -0.0025 -0.0864 0.0994 0.0222 28 N :g500 0.0301 0.0042 0.0568 0.0686 -0.0033 29 N :g500 0.0374 -0.0025 0.0864 0.0994 0.0222 30 N :g500 -0.0082 -0.0846 -0.0000 0.0410 0.0419 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956 2 N :px 0.1612 -0.8843 0.3280 -3.8420 -0.8599 -0.0000 3.4019 3 N :px -0.6540 3.6092 0.5378 17.4318 0.5046 0.0000 -16.5510 4 N :px 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352 5 N :dxz 0.0010 0.0227 -0.0866 -0.0437 0.1116 0.0000 0.0556 6 N :dxz 0.0284 -0.0781 0.2630 0.0778 -0.5634 -0.0000 -0.1989 7 N :dxz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594 8 N :fxxx 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944 9 N :fxyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944 10 N :fxzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856 11 N :fxxx 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709 12 N :fxyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709 13 N :fxzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 -0.0000 1.1360 14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255 15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255 16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943 Orbital 8 9 10 1 N :px -0.1877 -1.8140 0.0000 2 N :px -0.4141 0.0112 -0.0000 3 N :px -1.5746 0.7235 -0.0000 4 N :px -0.6998 -0.1964 0.0000 5 N :dxz 0.2983 0.4114 -0.0000 6 N :dxz 0.3144 -1.0250 0.0000 7 N :dxz 2.1338 1.4940 -0.0000 8 N :fxxx -0.0210 0.0053 -0.0024 9 N :fxyy -0.0210 0.0053 0.0071 10 N :fxzz 0.0041 -0.0161 -0.0000 11 N :fxxx -0.0384 -0.1505 -0.0413 12 N :fxyy -0.0384 -0.1505 0.1238 13 N :fxzz -1.3966 -1.0541 0.0000 14 N :g500 0.1696 0.0495 0.1743 15 N :g500 0.1696 0.0495 -0.5230 16 N :g500 0.2280 0.5655 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956 2 N :py 0.1612 -0.8843 0.3280 -3.8420 -0.8599 0.0000 3.4019 3 N :py -0.6540 3.6092 0.5378 17.4318 0.5046 -0.0000 -16.5510 4 N :py 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352 5 N :dyz 0.0010 0.0227 -0.0866 -0.0437 0.1116 -0.0000 0.0556 6 N :dyz 0.0284 -0.0781 0.2630 0.0778 -0.5634 0.0000 -0.1989 7 N :dyz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594 8 N :fxxy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944 9 N :fyyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944 10 N :fyzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856 11 N :fxxy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709 12 N :fyyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709 13 N :fyzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 0.0000 1.1360 14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255 15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255 16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943 Orbital 8 9 10 1 N :py -0.1877 -1.8140 0.0000 2 N :py -0.4141 0.0112 0.0000 3 N :py -1.5746 0.7235 -0.0000 4 N :py -0.6998 -0.1964 0.0000 5 N :dyz 0.2983 0.4114 -0.0000 6 N :dyz 0.3144 -1.0250 0.0000 7 N :dyz 2.1338 1.4940 -0.0000 8 N :fxxy -0.0210 0.0053 0.0071 9 N :fyyy -0.0210 0.0053 -0.0024 10 N :fyzz 0.0041 -0.0161 -0.0000 11 N :fxxy -0.0384 -0.1505 0.1238 12 N :fyyy -0.0384 -0.1505 -0.0413 13 N :fyzz -1.3966 -1.0541 0.0000 14 N :g500 0.1696 0.0495 -0.5230 15 N :g500 0.1696 0.0495 0.1743 16 N :g500 0.2280 0.5655 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1559 -0.2480 0.0659 0.0000 1.0525 0.8171 -0.1667 2 N :dxy -0.7102 1.8997 -0.8554 -0.0000 -3.6371 -1.1619 3.0518 3 N :dxy 1.1915 -1.0816 -0.3900 0.0000 0.8363 0.0660 -0.2465 4 N :fxyz 0.0104 -0.0462 -0.0872 -0.0000 0.3941 -0.6010 0.5315 5 N :fxyz -0.0824 0.6806 1.2932 0.0000 -0.9464 0.5026 0.3748 6 N :g500 0.0621 -0.1136 0.0248 0.2103 0.3134 0.0536 -0.3329 7 N :g500 0.0621 -0.1136 0.0248 -0.2103 0.3134 0.0536 -0.3329 8 N :g500 0.0757 -0.1728 -0.0023 0.0000 0.9331 0.0802 -0.9405 Orbital 8 1 N :dxy -3.6331 2 N :dxy 18.4769 3 N :dxy -1.1629 5 N :fxyz -0.5948 6 N :g500 -1.9802 7 N :g500 -1.9802 8 N :g500 -1.6601 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare116 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 : -109.4610438435330053 Iter. 1: Coupled cluster CC2 energy : -109.4607646244872683 Iter. 2: Coupled cluster CC2 energy : -109.4665498321787993 Iter. 3: Coupled cluster CC2 energy : -109.4674965349608726 Iter. 4: Coupled cluster CC2 energy : -109.4674138770195384 Iter. 5: Coupled cluster CC2 energy : -109.4674102846696115 Iter. 6: Coupled cluster CC2 energy : -109.4674130208116907 Iter. 7: Coupled cluster CC2 energy : -109.4674129218581839 Iter. 8: Coupled cluster CC2 energy : -109.4674128547983116 Iter. 9: Coupled cluster CC2 energy : -109.4674128493270047 CC2 energy converged to within 0.10D-07 is -109.467412849327 Final 2-norm of the CC vector function: 5.37206290D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total MP2 energy: -109.4610438435 Total CC2 energy: -109.4674128493 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5890754176 16.0295575159 2 0.6837400146 18.6055122370 3 0.7054424439 19.1960653785 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.878337431767491 @@ 1 2 -108.783672834725593 @@ 1 3 -108.761970405444302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6086 % Double Excitation Contribution : 5.3914 % ||T1||/||T2|| : 4.1890 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 | | 0.957202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049299 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.096039 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.046774 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.096039 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0183 % Double Excitation Contribution : 3.9817 % ||T1||/||T2|| : 4.9107 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 | | 0.772695 | | 2 2 | 1 1 | 82 | | -0.332236 | | 3 3 | 1 1 | 97 | | -0.332236 | | 5 5 | 1 2 | 140 | | 0.354474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050265 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041161 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066062 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2642 % Double Excitation Contribution : 2.7358 % ||T1||/||T2|| : 5.9625 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 | | 0.694070 | | 3 3 | 1 1 | 97 | | -0.694070 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041667 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041667 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.038100 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.038100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033081 -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5499475951 14.9648353050 2 0.6631731803 18.0458602074 3 0.6849424202 18.6382313591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.917465254249151 @@ 1 2 -108.804239669008112 @@ 1 3 -108.782470429079567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4284 % Double Excitation Contribution (+/-): 0.5415 % / 1.0301 % ||T1||/||T2|| : 7.9139 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 | | 0.964068 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.032277 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.032277 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044023 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6895 % Double Excitation Contribution (+/-): 0.3985 % / 0.9120 % ||T1||/||T2|| : 8.6780 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 | | -0.800988 | | 5 5 | 1 2 | 140 | | -0.539739 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030429 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9079 % Double Excitation Contribution (+/-): 0.4009 % / 0.6912 % ||T1||/||T2|| : 9.5167 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 | | -0.308880 | | 2 2 | 1 1 | 82 | | 0.644793 | | 3 3 | 1 1 | 97 | | 0.644793 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020901 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 97 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 0.5245093830 14.2726263433 2 0.6328935208 17.2219087572 3 0.6487436387 17.6532124059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.942903466300436 @@ 2 2 -108.834519328575141 @@ 2 3 -108.818669210647201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2660 % Double Excitation Contribution : 6.7340 % ||T1||/||T2|| : 3.7216 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 | | 0.941217 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.136703 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055236 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.108619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4390 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 | | 0.319587 | | 2 1 | 1 3 | 31 | | 0.915888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084962 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5557 % Double Excitation Contribution : 3.4443 % ||T1||/||T2|| : 5.2947 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 | | 0.925102 | | 2 1 | 1 3 | 31 | | -0.299116 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064993 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037118 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 97 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 0.4310094406 11.7283634867 2 0.6150982413 16.7376745709 3 0.6445644420 17.5394906796 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.036403408712246 @@ 2 2 -108.852314608026333 @@ 2 3 -108.822848407316357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5639 % Double Excitation Contribution (+/-): 0.3715 % / 1.0646 % ||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 | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.955369 | | 6 5 | 2 2 | 98 | | 0.249002 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035236 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.035164 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.048284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6300 % Double Excitation Contribution (+/-): 0.4584 % / 0.9116 % ||T1||/||T2|| : 8.4849 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 | | 0.625534 | | 2 1 | 1 3 | 31 | | 0.752618 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032846 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.025240 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036076 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6266 % Double Excitation Contribution (+/-): 0.3751 % / 0.9983 % ||T1||/||T2|| : 8.4743 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 | | 0.745391 | | 2 1 | 1 3 | 31 | | -0.635182 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028063 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 ******************************************************************************* -------------------------- 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. 54 Start vector guessed from diagonal ... selected element no. 97 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 0.5245093830 14.2726263433 2 0.6328935208 17.2219087572 3 0.6487436387 17.6532124059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.942903466300450 @@ 3 2 -108.834519328575183 @@ 3 3 -108.818669210647201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2660 % Double Excitation Contribution : 6.7340 % ||T1||/||T2|| : 3.7216 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 | | 0.941217 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.108619 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.136703 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.055236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4390 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 | | 0.319587 | | 3 1 | 1 3 | 31 | | 0.915888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086453 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.084962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5557 % Double Excitation Contribution : 3.4443 % ||T1||/||T2|| : 5.2947 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 | | 0.925102 | | 3 1 | 1 3 | 31 | | -0.299116 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048548 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037118 ******************************************************************************* -------------------------- 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. 54 Start vector guessed from diagonal ... selected element no. 97 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 0.4310094406 11.7283634867 2 0.6150982413 16.7376745709 3 0.6445644420 17.5394906796 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.036403408712260 @@ 3 2 -108.852314608026361 @@ 3 3 -108.822848407316371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5639 % Double Excitation Contribution (+/-): 0.3715 % / 1.0646 % ||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 | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.955369 | | 7 5 | 2 2 | 98 | | 0.249002 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048284 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035236 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6300 % Double Excitation Contribution (+/-): 0.4584 % / 0.9116 % ||T1||/||T2|| : 8.4849 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 | | 0.625534 | | 3 1 | 1 3 | 31 | | 0.752618 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032846 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.025240 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034930 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6266 % Double Excitation Contribution (+/-): 0.3751 % / 0.9983 % ||T1||/||T2|| : 8.4743 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 | | 0.745391 | | 3 1 | 1 3 | 31 | | -0.635182 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029725 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.7054426914 19.1960721137 2 0.7103709713 19.3301774319 3 0.9723685752 26.4594948926 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.761970157928801 @@ 4 2 -108.757041878019479 @@ 4 3 -108.495044274158289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8433 % Double Excitation Contribution : 3.1567 % ||T1||/||T2|| : 5.5389 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 | | 0.692566 | | 3 2 | 1 1 | 25 | | 0.692566 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042440 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040717 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040717 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0131 % Double Excitation Contribution : 2.9869 % ||T1||/||T2|| : 5.6991 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 | | 0.693238 | | 3 2 | 1 1 | 25 | | -0.693238 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037803 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037803 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037803 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0756 % Double Excitation Contribution : 4.9244 % ||T1||/||T2|| : 4.3940 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 | | 0.973904 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.045954 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.049690 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.086029 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.086029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195013 Printed all double excitations greater than 0.044382 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.6981610737 18.9979292160 2 0.7109694713 19.3464634455 3 0.9653741979 26.2691682042 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.769251775659413 @@ 4 2 -108.756443378011028 @@ 4 3 -108.502038651472731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0999 % Double Excitation Contribution (+/-): 0.2261 % / 0.6741 % ||T1||/||T2|| : 10.4927 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 | | 0.699623 | | 3 2 | 1 1 | 25 | | 0.699623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003937 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003937 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.003795 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004800 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006685 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.004724 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.003962 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004842 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009706 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004965 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008780 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004800 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006685 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.003962 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004724 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.003795 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004509 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007789 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009055 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007789 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004509 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006659 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009892 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004842 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009706 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008780 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004965 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006659 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009892 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008950 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013130 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009128 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009975 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007593 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008780 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008881 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011897 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004309 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004729 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004509 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.008079 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004671 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004147 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017315 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005246 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008489 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004061 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.003918 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005156 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006734 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004437 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016445 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010641 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009058 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016445 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009058 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008881 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011897 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004309 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004729 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004509 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.008079 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004671 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004147 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004061 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.003918 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005156 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006734 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004437 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017315 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005246 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008489 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.008950 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013130 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009128 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009975 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007593 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008780 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010641 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004881 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008942 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004232 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004881 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008942 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004232 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.003854 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008383 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.003931 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010871 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004639 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004350 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013258 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005345 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004030 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004895 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010871 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004639 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.003854 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.003931 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.008383 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.013258 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005345 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004895 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004030 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.003795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.2360 % / 0.7580 % ||T1||/||T2|| : 9.9802 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 | | 0.700377 | | 3 2 | 1 1 | 25 | | -0.700377 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019986 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.4615 % / 1.0879 % ||T1||/||T2|| : 7.9713 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 | | 0.988820 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.031973 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.031973 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.042949 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.042949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024895 ******************************************************************************* -------------------------- 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.101 Start vector guessed from diagonal ... selected element no. 85 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 0.4292473911 11.6804156794 2 0.5846440260 15.9089732180 3 0.6078280615 16.5398429141 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.038165458261389 @@ 5 2 -108.882768823311906 @@ 5 3 -108.859584787861479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7418 % Double Excitation Contribution : 2.2582 % ||T1||/||T2|| : 6.5790 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 | | -0.678995 | | 7 3 | 1 1 | 101 | | 0.678995 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032584 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3648 % Double Excitation Contribution : 3.6352 % ||T1||/||T2|| : 5.1487 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 | | 0.331376 | | 5 1 | 1 3 | 57 | | 0.590971 | | 6 2 | 1 1 | 85 | | 0.490465 | | 7 3 | 1 1 | 101 | | 0.490465 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.039721 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.041208 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.041208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7605 % Double Excitation Contribution : 5.2395 % ||T1||/||T2|| : 4.2528 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 | | -0.317234 | | 5 1 | 1 3 | 57 | | 0.720491 | | 6 2 | 1 1 | 85 | | -0.384521 | | 7 3 | 1 1 | 101 | | -0.384521 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084115 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.049561 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084115 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.049561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045780 ******************************************************************************* -------------------------- 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.101 Start vector guessed from diagonal ... selected element no. 85 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 0.3329655752 9.0604541963 2 0.3733967016 10.1606411107 3 0.5790790048 15.7575412885 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.134447274095749 @@ 5 2 -109.094016147700700 @@ 5 3 -108.888333844490120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5011 % Double Excitation Contribution (+/-): 0.1565 % / 0.3424 % ||T1||/||T2|| : 14.1224 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 | | 0.668322 | | 6 2 | 2 1 | 86 | | 0.211523 | | 7 3 | 1 1 | 101 | | 0.668322 | | 7 3 | 2 1 | 102 | | 0.211523 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.002856 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003270 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.002856 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003270 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002882 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007133 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008543 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003256 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006469 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003056 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002895 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003848 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003153 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002927 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003280 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010467 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004969 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002954 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003153 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.002927 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003056 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003848 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003280 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004969 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003587 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003133 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008543 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008540 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003256 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003141 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006469 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005623 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010467 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.002882 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007133 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006127 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002895 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005450 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002954 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003238 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003121 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002989 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003121 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002989 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003566 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007391 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004515 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003317 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007391 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004515 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003317 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005369 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003146 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004151 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003229 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003005 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003260 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003102 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005369 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003146 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003842 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003756 | | 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002831 | | 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002900 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004327 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006933 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003024 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005211 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003650 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.002959 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007282 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005211 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003566 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007391 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004515 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003317 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007391 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004515 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003317 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004151 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003229 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003005 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003260 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003102 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005369 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003146 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005369 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003146 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007282 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005211 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003756 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 | | 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002831 | | 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002900 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003650 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.002959 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003842 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004327 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006933 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003024 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005211 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003114 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003153 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003153 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008540 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003141 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005623 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006127 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005450 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003587 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003238 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4721 % Double Excitation Contribution (+/-): 0.1292 % / 0.3987 % ||T1||/||T2|| : 13.7269 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 | | 0.674977 | | 7 3 | 1 1 | 101 | | -0.674977 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003092 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003193 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003092 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003193 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002990 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007312 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010314 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003349 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006572 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003875 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007320 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003146 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006284 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003029 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003557 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004184 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003731 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003332 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003850 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003245 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002971 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003723 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010812 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003147 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004466 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002930 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003173 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003245 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.002971 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003875 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003557 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003723 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003147 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004466 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002930 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004184 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003332 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003850 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007745 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004485 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010314 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006743 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003349 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006572 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010812 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.002990 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007312 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007320 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003446 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003146 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006284 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003029 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003173 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003731 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003625 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007374 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004613 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003311 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003950 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003266 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004311 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003400 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003070 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003338 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003143 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005081 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003100 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004513 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004134 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004522 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007530 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003253 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002972 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006966 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005090 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003059 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003096 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003625 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003950 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003266 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007374 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004613 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003311 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004311 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003400 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003070 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003338 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003143 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005081 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003100 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003059 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003940 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004134 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002972 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004513 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004522 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007530 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003253 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006966 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005090 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003096 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003967 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003616 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.002910 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003932 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003582 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003764 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003967 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003616 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.002910 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007745 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004485 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006743 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003932 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003446 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003582 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.5172 % / 1.0579 % ||T1||/||T2|| : 7.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.955876 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043283 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043283 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.029973 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 ******************************************************************************* -------------------------- 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 0.3702954381 10.0762514363 2 0.6876991400 18.7132455198 3 0.7424787023 20.2038732359 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.097117411265771 @@ 6 2 -108.779713709310727 @@ 6 3 -108.724934147029359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3782 % Double Excitation Contribution : 4.6218 % ||T1||/||T2|| : 4.5427 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 | | 0.948179 | | 6 1 | 2 3 | 34 | | 0.216015 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083943 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045531 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195323 Printed all double excitations greater than 0.042997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution : 3.5302 % ||T1||/||T2|| : 5.2275 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 | | 0.972811 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039743 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061546 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054487 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.053292 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.037923 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8607 % Double Excitation Contribution : 6.1393 % ||T1||/||T2|| : 3.9101 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 | | 0.954775 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.105763 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.104919 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.050668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049555 ******************************************************************************* -------------------------- 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 0.3228794910 8.7859978827 2 0.6775721769 18.4376768347 3 0.7366326985 20.0447953797 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.144533358340539 @@ 6 2 -108.789840672459775 @@ 6 3 -108.730780150855182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.3364 % / 0.8165 % ||T1||/||T2|| : 9.2594 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 | | 0.959550 | | 6 1 | 2 3 | 34 | | 0.247432 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040501 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029665 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8505 % Double Excitation Contribution (+/-): 0.3489 % / 0.8005 % ||T1||/||T2|| : 9.2734 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 | | 0.959610 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029286 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026451 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022749 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1411 % Double Excitation Contribution (+/-): 0.5150 % / 1.3439 % ||T1||/||T2|| : 7.2661 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 | | 0.925838 | | 5 2 | 1 1 | 49 | | -0.199573 | | 6 1 | 2 3 | 34 | | -0.264687 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.034825 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.048425 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.038831 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 ******************************************************************************* -------------------------- 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 0.3702954381 10.0762514363 2 0.6876991400 18.7132455198 3 0.7424787023 20.2038732359 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.097117411265785 @@ 7 2 -108.779713709310712 @@ 7 3 -108.724934147029401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3782 % Double Excitation Contribution : 4.6218 % ||T1||/||T2|| : 4.5427 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 | | 0.948179 | | 7 1 | 2 3 | 34 | | 0.216015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105233 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045531 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195323 Printed all double excitations greater than 0.042997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution : 3.5302 % ||T1||/||T2|| : 5.2275 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 | | 0.972811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039743 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.053292 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.037923 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046853 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054487 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8607 % Double Excitation Contribution : 6.1393 % ||T1||/||T2|| : 3.9101 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 | | 0.954775 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.104919 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.105763 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.050668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049555 ******************************************************************************* -------------------------- 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 0.3228794910 8.7859978827 2 0.6775721769 18.4376768347 3 0.7366326985 20.0447953797 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.144533358340567 @@ 7 2 -108.789840672459761 @@ 7 3 -108.730780150855210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.3364 % / 0.8165 % ||T1||/||T2|| : 9.2594 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 | | 0.959550 | | 7 1 | 2 3 | 34 | | 0.247432 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029665 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029539 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8505 % Double Excitation Contribution (+/-): 0.3489 % / 0.8005 % ||T1||/||T2|| : 9.2734 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 | | 0.959610 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022749 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024824 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026451 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1411 % Double Excitation Contribution (+/-): 0.5150 % / 1.3439 % ||T1||/||T2|| : 7.2661 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 | | 0.925838 | | 5 3 | 1 1 | 57 | | -0.199573 | | 7 1 | 2 3 | 34 | | -0.264687 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.038831 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047061 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.034825 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.048425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.4101168357 11.1598467874 2 0.4292473613 11.6804148698 3 0.8633646052 23.4933459858 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.057296013619592 @@ 8 2 -109.038165488015650 @@ 8 3 -108.604048244110075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0773 % Double Excitation Contribution : 1.9227 % ||T1||/||T2|| : 7.1421 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 | | -0.676148 | | 7 2 | 1 1 | 25 | | 0.676148 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006394 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006394 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008391 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006054 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007709 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007007 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007502 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007708 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006086 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007350 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.005849 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006350 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006350 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.005984 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.011710 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013037 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010388 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007957 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008069 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007237 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017631 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010832 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007957 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009821 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007695 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005849 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007350 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.005849 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.005984 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007237 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017631 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010831 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007957 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009821 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.011710 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013037 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010388 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007957 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008069 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007695 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005849 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007007 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007502 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007708 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006086 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008391 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006054 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007709 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007462 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015674 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009448 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.006844 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015674 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009448 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.006844 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009006 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005852 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006287 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006825 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006536 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011402 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006438 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011402 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006438 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008260 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008260 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015253 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015254 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010566 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010566 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006423 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007462 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015674 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009448 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.006844 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015674 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009448 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.006844 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011402 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006438 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009006 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005852 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006287 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006825 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006536 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011402 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006438 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015253 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008260 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008260 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010566 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015254 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010566 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006423 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007350 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.005849 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.008379 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006536 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007957 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.008703 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006468 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010087 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007961 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.005984 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.005660 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006468 | | 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005591 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008057 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007695 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005849 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009445 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005813 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012852 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011130 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007957 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006908 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006221 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007638 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007350 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.005849 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012852 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011130 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007957 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006908 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007961 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.005984 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.005660 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008056 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007695 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.008379 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006536 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007957 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005849 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009445 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006220 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010087 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006468 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007638 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.008703 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006467 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005814 | | 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.005546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7418 % Double Excitation Contribution : 2.2582 % ||T1||/||T2|| : 6.5790 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 | | 0.678996 | | 7 2 | 1 1 | 25 | | 0.678995 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032584 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1906 % Double Excitation Contribution : 3.8094 % ||T1||/||T2|| : 5.0250 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 | | 0.671444 | | 7 2 | 2 1 | 26 | | 0.671317 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.007954 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009003 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.032498 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010240 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.038566 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012248 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007938 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038561 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012246 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007936 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032502 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010242 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009001 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007957 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011542 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012949 | | 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009176 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.010053 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015288 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015095 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013714 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.017186 | | 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.015237 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012563 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017935 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.008048 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011301 | | 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.009108 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012946 | | 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009175 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011539 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.010053 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.015292 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015091 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013714 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017183 | | 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.015236 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012560 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008050 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017938 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011303 | | 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.009110 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.038339 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.016942 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.031506 | | 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011645 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011638 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.027468 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.026594 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.020217 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016079 | | 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008931 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011025 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.023752 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008741 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013886 | | 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.007821 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019235 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.019865 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034993 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.014963 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.014670 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020566 | | 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | -0.015505 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.035001 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014966 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026600 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.020220 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016081 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023756 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008743 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.013888 | | 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.007822 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.038346 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016944 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019240 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.019870 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.014672 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.027476 | | 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008932 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011026 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020571 | | 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.015506 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.031514 | | 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011646 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.007807 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.3733962586 10.1606290565 2 0.4094020461 11.1403963737 3 0.8546542723 23.2563257698 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.094016590683864 @@ 8 2 -109.058010803192133 @@ 8 3 -108.612758577042456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4721 % Double Excitation Contribution (+/-): 0.1292 % / 0.3987 % ||T1||/||T2|| : 13.7268 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 | | 0.674983 | | 7 2 | 1 1 | 25 | | 0.674972 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003092 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003092 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.002952 | | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.002963 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003193 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004019 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003356 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.002926 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003246 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003193 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003194 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004907 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006052 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004952 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003614 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005916 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007251 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005709 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004423 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003246 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007743 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005915 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004484 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007250 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006744 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005709 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004423 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004908 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006053 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004952 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003615 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004019 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003446 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003355 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.002925 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.002952 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.002963 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003193 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003625 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007374 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004613 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003311 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003950 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003266 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004311 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003401 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003070 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003338 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003144 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005080 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.003100 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004512 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003940 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004135 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003059 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004522 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007530 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003253 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003582 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002972 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006966 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005090 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003096 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003625 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.003950 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003266 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007374 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004613 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003311 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005080 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.003100 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004311 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003401 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003070 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003338 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003144 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006966 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003940 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004135 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002972 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003059 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005090 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004513 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004522 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007530 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003253 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003582 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003096 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003967 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003616 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.002971 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003814 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003140 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003932 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.002949 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004722 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003722 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.002910 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003087 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003875 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003764 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003147 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004466 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006985 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004184 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002931 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003558 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003967 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003616 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.002971 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006984 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004184 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003722 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.002910 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003876 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003765 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007744 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003813 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004485 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003140 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006744 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003932 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003147 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004466 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002932 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004721 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003447 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003088 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003558 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.002948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3008 % Double Excitation Contribution (+/-): 0.1604 % / 0.5388 % ||T1||/||T2|| : 11.9171 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 | | 0.680271 | | 7 2 | 1 1 | 25 | | -0.680244 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003369 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005308 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003451 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004644 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004187 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003697 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007616 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004710 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004129 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006876 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007807 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005976 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004879 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003801 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003870 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004187 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003697 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007854 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.006884 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005580 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007808 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007360 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005975 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004879 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007616 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004710 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004129 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003800 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003869 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005309 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004039 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003451 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004643 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003369 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003754 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004158 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003400 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004158 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003400 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015948 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004914 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004877 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009058 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.013548 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005659 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004811 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003433 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004574 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003989 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005625 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004568 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007719 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003800 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003561 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005625 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003753 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004158 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003399 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004158 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003399 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015948 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004913 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004878 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.013548 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005659 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004810 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003432 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003989 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003561 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005625 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005625 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004570 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004568 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007719 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003801 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004186 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003697 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004538 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003410 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006154 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003999 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004015 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004049 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003870 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003391 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004748 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003487 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007443 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004346 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003838 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004187 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003697 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007443 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004346 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003999 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004049 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003870 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007850 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005580 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004537 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007360 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003410 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003392 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006155 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004039 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004015 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003839 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8120 % Double Excitation Contribution (+/-): 0.3050 % / 0.8830 % ||T1||/||T2|| : 9.1202 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 | | 0.671139 | | 7 2 | 2 1 | 26 | | 0.671024 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006427 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006884 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.012890 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.015873 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004781 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.015870 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004781 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004388 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.012892 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018424 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006883 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009227 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006428 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006326 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004521 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005877 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009677 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009663 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005275 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006238 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005276 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010222 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005857 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007101 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009438 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005974 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005795 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005279 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005874 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006323 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004521 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009677 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009662 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006239 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010220 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005858 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006076 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006270 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007103 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009440 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005977 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005796 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005280 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016601 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007697 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016541 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005764 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006732 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014628 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007194 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013353 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007230 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010529 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006457 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008316 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005496 | | 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004414 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006466 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.012149 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004365 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007308 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009785 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009965 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008174 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010130 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015159 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006719 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007323 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007559 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010573 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007913 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015159 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006719 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007192 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.013349 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007232 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010531 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005499 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006458 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008316 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012152 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004366 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007309 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016602 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007697 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004389 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009788 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009968 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008176 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010133 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007326 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007562 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018429 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014632 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004415 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009231 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006468 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010576 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007915 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016545 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005765 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.004360 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 : -109.4674128493270047 Iter. 1: Coupled cluster CCSD energy : -109.4492762386867923 Iter. 2: Coupled cluster CCSD energy : -109.4582284976594764 Iter. 3: Coupled cluster CCSD energy : -109.4599051990010992 Iter. 4: Coupled cluster CCSD energy : -109.4603239627222138 Iter. 5: Coupled cluster CCSD energy : -109.4603836177652880 Iter. 6: Coupled cluster CCSD energy : -109.4603986882909226 Iter. 7: Coupled cluster CCSD energy : -109.4604008903815213 Iter. 8: Coupled cluster CCSD energy : -109.4604010570944865 Iter. 9: Coupled cluster CCSD energy : -109.4604010310589501 Iter. 10: Coupled cluster CCSD energy : -109.4604010531751896 Iter. 11: Coupled cluster CCSD energy : -109.4604010502589659 CCSD energy converged to within 0.10D-07 is -109.460401050259 Final 2-norm of the CC vector function: 1.60515819D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total RSTAR energy: -109.4674128493 Total CCSD energy: -109.4604010503 +--------------------------------------------+ ! 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 0.5961093477 16.2209604913 2 0.6807378930 18.5238203521 3 0.6928600373 18.8536806791 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.864291702562824 @@ 1 2 -108.779663157280240 @@ 1 3 -108.767541012944577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0632 % Double Excitation Contribution : 5.9368 % ||T1||/||T2|| : 3.9805 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 | | 0.951461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.055167 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.049114 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.049114 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.088700 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.088700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193972 Printed all double excitations greater than 0.048731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2487 % Double Excitation Contribution : 5.7513 % ||T1||/||T2|| : 4.0481 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 | | 0.687440 | | 2 2 | 1 1 | 82 | | -0.364684 | | 3 3 | 1 1 | 97 | | -0.364684 | | 5 5 | 1 2 | 140 | | 0.435771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050389 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055481 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194164 Printed all double excitations greater than 0.047964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8161 % Double Excitation Contribution : 4.1839 % ||T1||/||T2|| : 4.7855 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 | | 0.688480 | | 3 3 | 1 1 | 97 | | -0.688480 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.059612 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040909 -------------------------- 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 0.5542047512 15.0806784165 2 0.6632330471 18.0474892667 3 0.6764560696 18.4073060123 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.906196299037177 @@ 1 2 -108.797168003111850 @@ 1 3 -108.783944980612333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5178 % Double Excitation Contribution (+/-): 0.3609 % / 1.1213 % ||T1||/||T2|| : 8.1528 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 | | 0.955237 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041900 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4949 % Double Excitation Contribution (+/-): 0.2766 % / 1.2285 % ||T1||/||T2|| : 8.0896 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 | | -0.774558 | | 5 5 | 1 2 | 140 | | -0.540054 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030185 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.3193 % / 0.8079 % ||T1||/||T2|| : 9.3658 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 | | -0.269676 | | 2 2 | 1 1 | 82 | | 0.660771 | | 3 3 | 1 1 | 97 | | 0.660771 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 ******************************************************************************* -------------------------- 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 0.5141473307 13.9906605554 2 0.6352851382 17.2869879772 3 0.6429360647 17.4951802782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.946253719587915 @@ 2 2 -108.825115912103811 @@ 2 3 -108.817464985587421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2855 % Double Excitation Contribution : 11.7145 % ||T1||/||T2|| : 2.7453 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 | | 0.912944 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215041 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.071487 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.122076 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.091049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.187921 Printed all double excitations greater than 0.068453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6029 % Double Excitation Contribution : 4.3971 % ||T1||/||T2|| : 4.6629 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 | | 0.778814 | | 2 1 | 1 3 | 31 | | 0.576147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053943 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.045278 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8234 % Double Excitation Contribution : 5.1766 % ||T1||/||T2|| : 4.2799 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 | | 0.640823 | | 2 1 | 1 3 | 31 | | -0.720741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050389 | | 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.050247 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.067001 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.065644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045504 ******************************************************************************* -------------------------- 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 0.4262006779 11.5975103982 2 0.6137729835 16.7016124704 3 0.6393686610 17.3981062852 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.034200372311972 @@ 2 2 -108.846628066806730 @@ 2 3 -108.821032389299717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2148 % Double Excitation Contribution (+/-): 0.2407 % / 1.5446 % ||T1||/||T2|| : 7.4172 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 | | 0.951493 | | 6 5 | 2 2 | 98 | | 0.255134 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035402 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.029530 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.063467 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.026842 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.031120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.2961 % / 0.9091 % ||T1||/||T2|| : 9.0539 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 | | 0.784864 | | 2 1 | 1 3 | 31 | | 0.577474 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022236 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027736 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1551 % Double Excitation Contribution (+/-): 0.2891 % / 1.5558 % ||T1||/||T2|| : 7.2940 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 | | 0.560238 | | 2 1 | 1 3 | 31 | | -0.802702 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.030308 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.033746 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.036335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027166 ******************************************************************************* -------------------------- 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 0.5141473307 13.9906605554 2 0.6352851382 17.2869879772 3 0.6429360647 17.4951802782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.946253719587901 @@ 3 2 -108.825115912103882 @@ 3 3 -108.817464985587534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2855 % Double Excitation Contribution : 11.7145 % ||T1||/||T2|| : 2.7453 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 | | 0.912944 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.122076 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.215041 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.071487 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.091049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.187921 Printed all double excitations greater than 0.068453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6029 % Double Excitation Contribution : 4.3971 % ||T1||/||T2|| : 4.6629 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 | | 0.778814 | | 3 1 | 1 3 | 31 | | 0.576147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053943 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049338 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8234 % Double Excitation Contribution : 5.1766 % ||T1||/||T2|| : 4.2799 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 | | 0.640823 | | 3 1 | 1 3 | 31 | | -0.720741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 | | 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.050247 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050389 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.065644 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.067001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045504 ******************************************************************************* -------------------------- 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 0.4262006779 11.5975103982 2 0.6137729835 16.7016124704 3 0.6393686610 17.3981062852 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.034200372311972 @@ 3 2 -108.846628066806787 @@ 3 3 -108.821032389299845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2148 % Double Excitation Contribution (+/-): 0.2407 % / 1.5446 % ||T1||/||T2|| : 7.4172 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 | | 0.951493 | | 7 5 | 2 2 | 98 | | 0.255134 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.063467 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026842 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035402 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.029530 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.031120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.2961 % / 0.9091 % ||T1||/||T2|| : 9.0539 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 | | 0.784864 | | 3 1 | 1 3 | 31 | | 0.577474 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022236 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024454 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1551 % Double Excitation Contribution (+/-): 0.2891 % / 1.5558 % ||T1||/||T2|| : 7.2940 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 | | 0.560238 | | 3 1 | 1 3 | 31 | | -0.802702 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.030308 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.036335 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.033746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027166 ******************************************************************************* -------------------------- 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 0.6928600267 18.8536803901 2 0.6984892187 19.0068584956 3 0.8581123254 23.3504241823 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.767541023564903 @@ 4 2 -108.761911831594745 @@ 4 3 -108.602288724838346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1933 % Double Excitation Contribution : 4.8067 % ||T1||/||T2|| : 4.4502 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 | | 0.686239 | | 3 2 | 1 1 | 25 | | 0.686239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011317 | | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.009006 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009849 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009849 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009006 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013040 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010104 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010361 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009228 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011461 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.008892 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.022706 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012954 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.026895 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.012949 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011461 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.008892 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010361 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013040 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009228 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010104 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015269 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.018637 | | 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.010437 | | 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.010437 | | 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011420 | | 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010852 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015269 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027465 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022706 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.026895 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.012954 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012949 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027465 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.029958 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018913 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.018844 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.026479 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.009641 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018725 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009058 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040026 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012100 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.014893 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010503 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038971 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.017473 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038971 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017473 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026479 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009641 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018725 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009058 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010503 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040026 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012100 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014893 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029958 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018913 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018844 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.013440 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009656 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013919 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029434 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014033 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013440 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009656 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010097 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013919 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029434 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.014033 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010097 | | 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009933 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009863 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009863 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.037076 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.025392 | | 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.010125 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.031674 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016405 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.012056 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.040787 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019428 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.011131 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.027942 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.020972 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014631 | | 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | -0.008818 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.031674 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016405 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.037076 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.025392 | | 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.010125 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.027942 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.020972 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040787 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019428 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014631 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011131 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.012056 | | 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.008770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7399 % Double Excitation Contribution : 4.2601 % ||T1||/||T2|| : 4.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688360 | | 3 2 | 1 1 | 25 | | -0.688360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009166 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010375 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010375 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009166 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013676 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010242 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009374 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.009671 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013676 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010242 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.009671 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.024269 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013457 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029016 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.012751 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013676 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.009671 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010242 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009374 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013676 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009671 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010242 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015762 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015762 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015762 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015762 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027868 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.024269 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029016 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.013457 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012751 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.027868 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.029123 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019411 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018870 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.026450 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009336 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.018913 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009008 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035705 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012218 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.014240 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009682 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035705 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017218 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035705 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017218 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026450 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009336 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018913 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009008 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009682 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035705 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012218 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014240 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029123 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019411 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018870 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012815 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009472 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014770 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009053 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031231 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014016 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012815 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009472 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010129 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014770 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009053 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031231 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.014016 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010129 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010598 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010598 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.024687 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.015052 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030472 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014639 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009651 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009948 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.032936 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014639 | | 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008770 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.011039 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.024687 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.017517 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011836 | | 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008787 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009948 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.030472 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014639 | | 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008770 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.024687 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.015052 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.024687 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.017517 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.032936 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014639 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011836 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011039 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009651 | | 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.008256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8297 % Double Excitation Contribution : 94.1703 % ||T1||/||T2|| : 0.2488 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 | | -0.236093 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.390663 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.818705 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.203028 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.203028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.048290 Printed all double excitations greater than 0.194083 ******************************************************************************* -------------------------- 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 0.6866691777 18.6852188204 2 0.6984652838 19.0062071960 3 0.8411153151 22.8879120037 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.773731872528387 @@ 4 2 -108.761935766416471 @@ 4 3 -108.619285735171417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2147 % / 0.9962 % ||T1||/||T2|| : 9.0323 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 | | 0.698297 | | 3 2 | 1 1 | 25 | | 0.698297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004594 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004993 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004993 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004594 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005818 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006881 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005141 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004825 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004574 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011613 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006604 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013699 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006148 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006881 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004825 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005141 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005818 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008095 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007985 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008095 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009404 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014431 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004574 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011613 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013699 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006604 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006148 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009404 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014431 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010033 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015194 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008592 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009840 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007642 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.009654 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009369 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.013569 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004927 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004508 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.009563 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004838 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004610 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016267 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006502 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007270 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005070 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006292 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016001 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.008810 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008627 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016001 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008627 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009369 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013569 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004927 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004508 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009563 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004838 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004610 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005070 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006292 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016267 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006502 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007270 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010033 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015194 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008592 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009840 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007642 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009654 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.008810 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.007285 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004839 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007391 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004508 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015306 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006899 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007285 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004839 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005778 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007391 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004508 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015306 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006899 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005778 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005174 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005174 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.017923 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007822 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008670 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010836 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004558 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005384 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005780 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019122 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007606 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005546 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006713 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010836 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004558 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005546 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.017923 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.008670 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007822 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019122 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007606 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006713 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.004402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6031 % Double Excitation Contribution (+/-): 0.2301 % / 1.1668 % ||T1||/||T2|| : 8.4016 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 | | 0.698611 | | 3 2 | 1 1 | 25 | | -0.698611 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005919 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005182 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005182 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006054 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006054 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005055 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012331 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006851 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014399 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006737 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006054 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006054 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009736 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005506 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005506 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005851 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006571 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005851 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010865 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014513 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005055 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012331 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014399 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006851 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006737 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010865 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.014513 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.009992 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.015468 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008349 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009682 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007564 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009627 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009251 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013616 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004950 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009633 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004811 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018345 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006579 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007399 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005461 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006420 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017541 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010049 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008622 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017541 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008622 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009251 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013616 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004950 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009633 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004811 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005461 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006420 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018345 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006579 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007399 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009992 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015468 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008349 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009682 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007564 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009627 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010049 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007009 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004878 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007202 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015545 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.007312 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007009 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004878 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005844 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007202 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015545 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007312 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005844 | | 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.005381 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005212 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005212 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.022701 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009311 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.013549 | | 8 5 1 1 | 7 3 1 3 | 7 59 | (-) 41413 | 0.005309 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010883 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005147 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006300 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005022 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021921 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009543 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007799 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005022 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010883 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005147 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.022701 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.013549 | | 6 6 3 2 | 7 12 1 1 | 47 96 | (-) 44117 | -0.005309 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.009311 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021921 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009543 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007799 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.004728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0373 % Double Excitation Contribution (+/-): 0.1240 % / 98.8387 % ||T1||/||T2|| : 0.1024 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 | | 0.061953 | | 3 2 | 1 1 | 25 | | 0.061953 | | 4 1 | 1 3 | 17 | | 0.036307 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464974 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.432303 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464974 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.432303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.020370 Printed all double excitations greater than 0.198960 ******************************************************************************* -------------------------- 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 0.4151231679 11.2960760163 2 0.5835135958 15.8782126475 3 0.6180712548 16.8185743826 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.045277882353957 @@ 5 2 -108.876887454440890 @@ 5 3 -108.842329795493427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5072 % Double Excitation Contribution : 3.4928 % ||T1||/||T2|| : 5.2564 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 | | -0.673611 | | 7 3 | 1 1 | 101 | | 0.673611 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.056001 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.056001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6013 % Double Excitation Contribution : 4.3987 % ||T1||/||T2|| : 4.6620 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 | | 0.389361 | | 5 1 | 1 3 | 57 | | 0.479411 | | 6 2 | 1 1 | 85 | | 0.522213 | | 7 3 | 1 1 | 101 | | 0.522213 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.044543 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3846 % Double Excitation Contribution : 5.6154 % ||T1||/||T2|| : 4.0998 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 | | -0.221145 | | 5 1 | 1 3 | 57 | | 0.808139 | | 6 2 | 1 1 | 85 | | -0.316338 | | 7 3 | 1 1 | 101 | | -0.316338 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053824 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080403 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047394 ******************************************************************************* -------------------------- 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 0.3159544851 8.5975588871 2 0.3603731545 9.8062523662 3 0.5838641067 15.8877505336 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.144446565151810 @@ 5 2 -109.100027895753698 @@ 5 3 -108.876536943568567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4158 % Double Excitation Contribution (+/-): 0.1524 % / 0.4318 % ||T1||/||T2|| : 13.0451 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 | | 0.667161 | | 6 2 | 2 1 | 86 | | 0.214240 | | 7 3 | 1 1 | 101 | | 0.667161 | | 7 3 | 2 1 | 102 | | 0.214240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003314 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003314 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005478 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006703 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003570 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004375 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003321 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003125 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009408 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003201 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005735 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003223 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003321 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003570 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004375 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003125 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003201 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005735 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003223 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003511 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006703 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008850 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003481 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005634 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009408 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005478 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005645 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005318 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003183 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003157 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003227 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003157 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003227 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004008 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008616 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005169 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003782 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008616 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005169 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003782 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003323 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003323 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007490 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004043 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004775 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004070 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003845 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003635 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003446 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003246 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003731 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007490 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003175 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004043 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006879 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003809 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003770 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003586 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009591 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004307 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009150 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003350 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006204 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006136 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003579 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009150 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003350 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006204 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003989 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004008 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008616 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005169 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003782 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008616 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005169 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003782 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003323 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003323 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004775 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004070 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003845 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003635 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003446 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007490 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004043 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003246 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003731 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007490 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003175 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004043 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009150 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003350 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006204 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003770 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006136 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003579 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006879 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003809 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003586 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009591 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004307 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009150 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003350 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006204 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003989 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003321 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003321 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008850 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003481 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005634 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005645 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005318 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003511 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 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 : 9.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.1053 % / 0.5235 % ||T1||/||T2|| : 12.5713 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 | | 0.673811 | | 7 3 | 1 1 | 101 | | -0.673811 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003174 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003255 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003174 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003255 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005303 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011511 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004892 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007289 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004410 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007940 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003727 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006872 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003994 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004602 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003971 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003567 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003956 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003173 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003825 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003393 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009440 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003326 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005340 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003295 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003173 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004410 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003825 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003393 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003326 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005340 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003295 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004602 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003567 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003956 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004542 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003235 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011511 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004556 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004892 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007289 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009440 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005303 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007940 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003727 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006872 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003971 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004111 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008807 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005446 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003802 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004184 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003661 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003354 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004696 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004262 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004046 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003770 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003408 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003861 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003751 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007425 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003255 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004045 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007382 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003959 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003844 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004842 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | 0.003227 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003948 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009924 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004349 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009009 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003276 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006146 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003976 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004111 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004184 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003661 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008807 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005446 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003802 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003354 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004696 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004262 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004046 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003770 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003408 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003861 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007425 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003255 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004045 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003844 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004842 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | -0.003227 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007382 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003959 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003948 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009924 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004349 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009009 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003276 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006146 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003976 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004049 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004782 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003716 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004604 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004375 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005491 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003689 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005551 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003991 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004049 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004782 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003716 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004604 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004542 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004375 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003235 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004556 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005491 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003689 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005551 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5319 % Double Excitation Contribution (+/-): 0.2970 % / 1.1711 % ||T1||/||T2|| : 8.1923 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 | | 0.259537 | | 5 1 | 1 3 | 57 | | 0.932118 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037802 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024233 ******************************************************************************* -------------------------- 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 0.3693883112 10.0515672590 2 0.6803176378 18.5123846260 3 0.7453651554 20.2824176208 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091012739048111 @@ 6 2 -108.780083412494903 @@ 6 3 -108.715035894841975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3016 % Double Excitation Contribution : 5.6984 % ||T1||/||T2|| : 4.0680 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 | | 0.941516 | | 6 1 | 2 3 | 34 | | 0.220760 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082219 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.049601 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6954 % Double Excitation Contribution : 4.3046 % ||T1||/||T2|| : 4.7150 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 | | 0.968364 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046162 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044252 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052686 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046004 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058014 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.042321 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4412 % Double Excitation Contribution : 7.5588 % ||T1||/||T2|| : 3.4971 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 | | 0.919206 | | 6 1 | 2 3 | 34 | | -0.259888 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.103910 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096954 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.067240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192293 Printed all double excitations greater than 0.054987 ******************************************************************************* -------------------------- 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 0.3198393953 8.7032726711 2 0.6707482578 18.2519885520 3 0.7337372446 19.9660060721 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.140561654956755 @@ 6 2 -108.789652792426963 @@ 6 3 -108.726663805653146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7560 % Double Excitation Contribution (+/-): 0.2404 % / 1.0036 % ||T1||/||T2|| : 8.9098 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 | | 0.956828 | | 6 1 | 2 3 | 34 | | 0.254489 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046387 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027933 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2757 % / 0.9873 % ||T1||/||T2|| : 8.8420 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 | | 0.965395 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024011 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025295 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7145 % Double Excitation Contribution (+/-): 0.2273 % / 2.0582 % ||T1||/||T2|| : 6.5387 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 | | 0.884437 | | 6 1 | 2 3 | 34 | | -0.381994 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047428 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.044020 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.049370 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.036865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 ******************************************************************************* -------------------------- 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 0.3693883112 10.0515672590 2 0.6803176378 18.5123846260 3 0.7453651554 20.2824176208 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091012739048111 @@ 7 2 -108.780083412494903 @@ 7 3 -108.715035894842160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3016 % Double Excitation Contribution : 5.6984 % ||T1||/||T2|| : 4.0680 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 | | 0.941516 | | 7 1 | 2 3 | 34 | | 0.220760 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130318 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.049601 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6954 % Double Excitation Contribution : 4.3046 % ||T1||/||T2|| : 4.7150 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 | | 0.968364 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046162 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044252 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058014 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.042321 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043310 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046004 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4412 % Double Excitation Contribution : 7.5588 % ||T1||/||T2|| : 3.4971 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 | | 0.919206 | | 7 1 | 2 3 | 34 | | -0.259888 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096954 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.103910 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.067240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192293 Printed all double excitations greater than 0.054987 ******************************************************************************* -------------------------- 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 0.3198393953 8.7032726711 2 0.6707482578 18.2519885520 3 0.7337372446 19.9660060721 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.140561654956755 @@ 7 2 -108.789652792426949 @@ 7 3 -108.726663805653288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7560 % Double Excitation Contribution (+/-): 0.2404 % / 1.0036 % ||T1||/||T2|| : 8.9098 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 | | 0.956828 | | 7 1 | 2 3 | 34 | | 0.254489 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027933 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025592 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2757 % / 0.9873 % ||T1||/||T2|| : 8.8420 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 | | 0.965395 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024011 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022945 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7145 % Double Excitation Contribution (+/-): 0.2273 % / 2.0582 % ||T1||/||T2|| : 6.5387 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 | | 0.884437 | | 7 1 | 2 3 | 34 | | -0.381994 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.044020 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047428 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.036865 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.049370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 ******************************************************************************* -------------------------- 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 0.3994532932 10.8696770349 2 0.4151234596 11.2960839529 3 0.8518860483 23.1809985637 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.060947757068959 @@ 8 2 -109.045277590688471 @@ 8 3 -108.608515001947026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5029 % Double Excitation Contribution : 2.4971 % ||T1||/||T2|| : 6.2487 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 | | -0.673421 | | 7 2 | 1 1 | 25 | | 0.673421 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006334 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006334 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010758 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007608 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007634 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008129 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009506 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007469 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009477 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014929 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011683 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010522 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010758 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007400 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007682 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018234 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011231 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010758 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010051 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011219 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008057 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009506 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007469 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009477 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007682 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018234 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011231 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010758 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010051 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014929 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011683 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010522 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010758 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007400 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011219 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008057 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007608 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007634 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008129 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010758 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008167 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017455 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010750 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007408 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017455 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010750 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007408 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008931 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008694 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008211 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007741 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006590 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015155 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008079 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015155 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008079 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009674 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | -0.006431 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.009674 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | 0.006431 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018714 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006731 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018714 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006731 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012505 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012505 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008600 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008167 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017455 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010750 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007408 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017455 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010750 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007408 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015155 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008079 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008931 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008694 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008211 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007741 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006590 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015155 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008079 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018714 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006731 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.009674 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | 0.006431 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009674 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | 0.006431 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012505 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018714 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006731 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012505 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008600 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009506 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007469 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009860 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010758 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007580 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009236 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008394 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.012386 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008514 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009477 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006922 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008484 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009106 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011219 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008057 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010728 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006886 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.008481 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016412 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010758 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010232 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006742 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008067 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009506 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007469 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.008481 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016412 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010758 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010232 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008514 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009477 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006922 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009106 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011219 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009860 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010758 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007580 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008057 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010728 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006742 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.012386 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008484 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008067 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009236 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008394 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.006321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5073 % Double Excitation Contribution : 3.4927 % ||T1||/||T2|| : 5.2565 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 | | 0.673605 | | 7 2 | 1 1 | 25 | | 0.673605 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055993 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0405 % Double Excitation Contribution : 5.9595 % ||T1||/||T2|| : 3.9724 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 | | 0.662028 | | 7 2 | 2 1 | 26 | | 0.661914 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.052406 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.052399 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.058892 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.050024 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.050032 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.058900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048824 ******************************************************************************* -------------------------- 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 0.3603731291 9.8062516750 2 0.3939373721 10.7195811862 3 0.8432706754 22.9465623409 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.100027921153085 @@ 8 2 -109.066463678182174 @@ 8 3 -108.617130374875046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.1053 % / 0.5234 % ||T1||/||T2|| : 12.5716 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 | | 0.673804 | | 7 2 | 1 1 | 25 | | 0.673804 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003173 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003173 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005021 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003267 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004236 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003172 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003256 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003256 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004307 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005649 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004254 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007251 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006955 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005941 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004204 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003172 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004546 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007251 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003234 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006955 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004556 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005941 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004204 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004307 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005649 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004254 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005021 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003267 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004236 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004110 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008808 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005446 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003802 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004183 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003661 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003355 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004695 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004261 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004047 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003769 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003407 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007422 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004045 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003863 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003747 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003255 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007380 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003958 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003844 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004843 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003227 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003948 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009924 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004350 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003689 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009009 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003277 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006146 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003976 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004110 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004183 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003661 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008808 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005446 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003802 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003355 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007422 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004045 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004695 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004261 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004047 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003769 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003407 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003863 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003747 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003255 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009009 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003277 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003844 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004843 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003227 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006146 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007380 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003958 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003948 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009924 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004350 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003689 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003976 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004049 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004783 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003716 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004427 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005491 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003523 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005787 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003823 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004604 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003394 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003975 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004408 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005553 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003991 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003327 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005341 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003377 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006558 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005991 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003707 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003295 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003994 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004049 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004783 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003716 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006558 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005991 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003707 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003823 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004604 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003394 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004408 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005553 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004546 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003234 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004427 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004556 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005491 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003523 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003991 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003327 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005341 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003295 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005787 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003975 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003994 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0003 % Double Excitation Contribution (+/-): 0.1295 % / 0.8703 % ||T1||/||T2|| : 9.9513 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 | | 0.678058 | | 7 2 | 1 1 | 25 | | -0.678058 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028220 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3022 % Double Excitation Contribution (+/-): 0.2430 % / 1.4549 % ||T1||/||T2|| : 7.6091 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 | | 0.667115 | | 7 2 | 2 1 | 26 | | 0.667068 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.026639 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.026640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026060 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 : -109.4604010502589659 Iter. 1: Coupled cluster CC3 energy : -109.4821005811669465 Iter. 2: Coupled cluster CC3 energy : -109.4804538262189197 Iter. 3: Coupled cluster CC3 energy : -109.4811021870045806 Iter. 4: Coupled cluster CC3 energy : -109.4811470290693336 Iter. 5: Coupled cluster CC3 energy : -109.4811529317036189 Iter. 6: Coupled cluster CC3 energy : -109.4811566240295662 Iter. 7: Coupled cluster CC3 energy : -109.4811583214246866 Iter. 8: Coupled cluster CC3 energy : -109.4811584266258961 Iter. 9: Coupled cluster CC3 energy : -109.4811584795775445 Iter. 10: Coupled cluster CC3 energy : -109.4811584897682053 Iter. 11: Coupled cluster CC3 energy : -109.4811584978753274 CC3 energy converged to within 0.10D-07 is -109.481158497875 Final 2-norm of the CC vector function: 7.25421632D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total RSTAR energy: -109.4604010503 Total CC3 energy: -109.4811584979 +--------------------------------------------+ ! 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= 0.692860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5900711374 16.0566524304 2 0.6732569462 18.3202534342 3 0.6826424196 18.5756451572 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.891087360496144 @@ 1 2 -108.807901551708724 @@ 1 3 -108.798516078295165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9324 % Double Excitation Contribution : 8.0676 % ||T1||/||T2|| : 3.3757 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 | | 0.940554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068837 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059501 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059501 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105315 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191763 Printed all double excitations greater than 0.056807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1116 % Double Excitation Contribution : 8.8884 % ||T1||/||T2|| : 3.2017 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 | | 0.653764 | | 2 2 | 1 1 | 82 | | -0.380237 | | 3 3 | 1 1 | 97 | | -0.380237 | | 5 5 | 1 2 | 140 | | 0.428367 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061205 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061205 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.190905 Printed all double excitations greater than 0.059627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4487 % Double Excitation Contribution : 5.5513 % ||T1||/||T2|| : 4.1248 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 | | 0.683606 | | 3 3 | 1 1 | 97 | | -0.683606 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070179 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047122 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= 0.682642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590089 16.057143 2 0.673291 18.321168 3 0.682692 18.576997 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.798466412375163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9401 % Double Excitation Contribution : 8.0599 % ||T1||/||T2|| : 3.3774 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 | | 0.940598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068775 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059475 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059475 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105254 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191771 Printed all double excitations greater than 0.056780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1175 % Double Excitation Contribution : 8.8825 % ||T1||/||T2|| : 3.2028 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 | | 0.653783 | | 2 2 | 1 1 | 82 | | -0.380237 | | 3 3 | 1 1 | 97 | | -0.380237 | | 5 5 | 1 2 | 140 | | 0.428393 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061177 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061177 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4521 % Double Excitation Contribution : 5.5479 % ||T1||/||T2|| : 4.1261 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 | | 0.683618 | | 3 3 | 1 1 | 97 | | -0.683618 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070166 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047108 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= 0.673291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590105 16.057578 2 0.673320 18.321967 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.807838583035888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9494 % Double Excitation Contribution : 8.0506 % ||T1||/||T2|| : 3.3796 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 | | 0.940661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068704 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059436 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059436 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105183 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191781 Printed all double excitations greater than 0.056747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1451 % Double Excitation Contribution : 8.8549 % ||T1||/||T2|| : 3.2083 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 | | 0.654154 | | 2 2 | 1 1 | 82 | | -0.380040 | | 3 3 | 1 1 | 97 | | -0.380040 | | 5 5 | 1 2 | 140 | | 0.428476 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061183 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061183 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190940 Printed all double excitations greater than 0.059514 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590232 16.061017 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590232 16.061018 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.890926923251882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0279 % Double Excitation Contribution : 7.9721 % ||T1||/||T2|| : 3.3976 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 | | 0.941127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068148 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059091 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059091 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.104585 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.104585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056470 -------------------------- 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= 0.676456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5490979222 14.9417145296 2 0.6583008977 17.9132786530 3 0.6680288534 18.1779897929 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.932060575685043 @@ 1 2 -108.822857600178068 @@ 1 3 -108.813129644486224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0676 % Double Excitation Contribution (+/-): 0.4703 % / 1.4620 % ||T1||/||T2|| : 7.1239 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 | | 0.952639 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048940 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0498 % Double Excitation Contribution (+/-): 0.3691 % / 1.5811 % ||T1||/||T2|| : 7.0906 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 | | -0.742237 | | 2 2 | 1 1 | 82 | | -0.242750 | | 3 3 | 1 1 | 97 | | -0.242750 | | 5 5 | 1 2 | 140 | | -0.525300 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028773 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028773 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033120 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.4257 % / 1.0860 % ||T1||/||T2|| : 8.0715 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 | | -0.327464 | | 2 2 | 1 1 | 82 | | 0.644256 | | 3 3 | 1 1 | 97 | | 0.644256 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024591 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= 0.668029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549087 14.941408 2 0.658296 17.913145 3 0.668062 18.178881 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.813096894279425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0676 % Double Excitation Contribution (+/-): 0.4704 % / 1.4620 % ||T1||/||T2|| : 7.1238 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 | | 0.952651 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048942 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0496 % Double Excitation Contribution (+/-): 0.3689 % / 1.5815 % ||T1||/||T2|| : 7.0902 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 | | -0.742502 | | 2 2 | 1 1 | 82 | | -0.242252 | | 3 3 | 1 1 | 97 | | -0.242252 | | 5 5 | 1 2 | 140 | | -0.525429 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028770 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028770 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033130 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4894 % Double Excitation Contribution (+/-): 0.4256 % / 1.0849 % ||T1||/||T2|| : 8.0746 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 | | -0.326784 | | 2 2 | 1 1 | 82 | | 0.644469 | | 3 3 | 1 1 | 97 | | 0.644469 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024581 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= 0.658296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549121 14.942332 2 0.658335 17.914212 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.822823316692578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0702 % Double Excitation Contribution (+/-): 0.4696 % / 1.4602 % ||T1||/||T2|| : 7.1288 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 | | 0.952673 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048901 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0524 % Double Excitation Contribution (+/-): 0.3683 % / 1.5793 % ||T1||/||T2|| : 7.0954 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 | | -0.742505 | | 2 2 | 1 1 | 82 | | -0.242234 | | 3 3 | 1 1 | 97 | | -0.242234 | | 5 5 | 1 2 | 140 | | -0.525455 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028742 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028742 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033111 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027911 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549281 14.946697 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549281 14.946702 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 -108.931877289349188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0891 % Double Excitation Contribution (+/-): 0.4648 % / 1.4461 % ||T1||/||T2|| : 7.1646 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 | | 0.952858 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048590 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027647 ******************************************************************************* -------------------------- 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= 0.642936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054973200 13.7552817903 2 0.6265375421 17.0489537808 3 0.6354608594 17.2917695950 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.975661177922532 @@ 2 2 -108.854620955746171 @@ 2 3 -108.845697638496020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4604 % Double Excitation Contribution : 18.5396 % ||T1||/||T2|| : 2.0962 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 | | 0.875669 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284228 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088639 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159576 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.131059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180511 Printed all double excitations greater than 0.086115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9437 % Double Excitation Contribution : 5.0563 % ||T1||/||T2|| : 4.3333 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 | | 0.912262 | | 2 1 | 1 3 | 31 | | 0.310790 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049571 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072210 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053211 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2741 % Double Excitation Contribution : 7.7259 % ||T1||/||T2|| : 3.4559 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 | | 0.307704 | | 2 1 | 1 3 | 31 | | -0.900487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 | | 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057734 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095101 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055591 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= 0.635461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505526 13.756050 2 0.626572 17.049885 3 0.635479 17.292258 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.845679696582508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4788 % Double Excitation Contribution : 18.5212 % ||T1||/||T2|| : 2.0974 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 | | 0.875775 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284064 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088609 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159467 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180531 Printed all double excitations greater than 0.086073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9450 % Double Excitation Contribution : 5.0550 % ||T1||/||T2|| : 4.3339 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 | | 0.911885 | | 2 1 | 1 3 | 31 | | 0.311924 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049553 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072151 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053162 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2813 % Double Excitation Contribution : 7.7187 % ||T1||/||T2|| : 3.4577 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 | | 0.309050 | | 2 1 | 1 3 | 31 | | -0.900070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 | | 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057740 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095025 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055565 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= 0.626572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505560 13.756978 2 0.626612 17.050986 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.854546271142169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5055 % Double Excitation Contribution : 18.4945 % ||T1||/||T2|| : 2.0993 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 | | 0.875926 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.283810 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088566 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159323 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180561 Printed all double excitations greater than 0.086010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9488 % Double Excitation Contribution : 5.0512 % ||T1||/||T2|| : 4.3356 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 | | 0.911893 | | 2 1 | 1 3 | 31 | | 0.311962 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049525 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072116 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053127 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506007 13.769144 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506005 13.769105 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 -108.975153175226694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8287 % Double Excitation Contribution : 18.1713 % ||T1||/||T2|| : 2.1221 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 | | 0.877750 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280796 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088004 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157639 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.129149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180918 Printed all double excitations greater than 0.085256 ******************************************************************************* -------------------------- 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= 0.639369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4240668504 11.5394459975 2 0.6062439015 16.4967357280 3 0.6318092097 17.1924031523 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.057091647456375 @@ 2 2 -108.874914596399563 @@ 2 3 -108.849349288183816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4340 % Double Excitation Contribution (+/-): 0.3150 % / 2.2510 % ||T1||/||T2|| : 6.1621 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 | | 0.947551 | | 6 5 | 2 2 | 98 | | 0.254976 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041772 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036571 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084235 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033462 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.3729 % / 1.1508 % ||T1||/||T2|| : 8.0393 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 | | 0.842450 | | 2 1 | 1 3 | 31 | | 0.485201 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9719 % Double Excitation Contribution (+/-): 0.4232 % / 2.6049 % ||T1||/||T2|| : 5.6590 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 | | 0.494705 | | 2 1 | 1 3 | 31 | | -0.838618 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035916 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058150 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041503 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045127 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 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= 0.631809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424077 11.539729 2 0.606256 16.497073 3 0.631828 17.192919 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.849330318680245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4355 % Double Excitation Contribution (+/-): 0.3148 % / 2.2497 % ||T1||/||T2|| : 6.1639 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 | | 0.947562 | | 6 5 | 2 2 | 98 | | 0.254970 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041754 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036551 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084202 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033453 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.3730 % / 1.1510 % ||T1||/||T2|| : 8.0385 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 | | 0.842206 | | 2 1 | 1 3 | 31 | | 0.485631 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9741 % Double Excitation Contribution (+/-): 0.4229 % / 2.6030 % ||T1||/||T2|| : 5.6611 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 | | 0.495061 | | 2 1 | 1 3 | 31 | | -0.838418 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035909 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058125 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041469 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045095 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034790 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= 0.606256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424122 11.540938 2 0.606366 16.500065 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= 0.606366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424122 11.540942 2 0.606366 16.500060 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.874792414383862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4436 % Double Excitation Contribution (+/-): 0.3140 % / 2.2425 % ||T1||/||T2|| : 6.1739 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 | | 0.947611 | | 6 5 | 2 2 | 98 | | 0.254941 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041667 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036467 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084002 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033404 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4809 % Double Excitation Contribution (+/-): 0.3720 % / 1.1471 % ||T1||/||T2|| : 8.0516 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 | | 0.841523 | | 2 1 | 1 3 | 31 | | 0.486876 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024650 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424437 11.549506 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424437 11.549515 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 -109.056721601639893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.3096 % / 2.1951 % ||T1||/||T2|| : 6.2390 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 | | 0.947932 | | 6 5 | 2 2 | 98 | | 0.254737 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041221 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036049 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.082691 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033064 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.043509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031652 ******************************************************************************* -------------------------- 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= 0.642936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054973200 13.7552817903 2 0.6265375421 17.0489537808 3 0.6354608594 17.2917695950 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.975661177922532 @@ 3 2 -108.854620955746171 @@ 3 3 -108.845697638495949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4604 % Double Excitation Contribution : 18.5396 % ||T1||/||T2|| : 2.0962 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 | | 0.875669 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159576 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284228 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088639 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.131059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180511 Printed all double excitations greater than 0.086115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9437 % Double Excitation Contribution : 5.0563 % ||T1||/||T2|| : 4.3333 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 | | 0.912262 | | 3 1 | 1 3 | 31 | | 0.310790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049571 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053211 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072210 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2741 % Double Excitation Contribution : 7.7259 % ||T1||/||T2|| : 3.4559 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 | | 0.307704 | | 3 1 | 1 3 | 31 | | -0.900487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 | | 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057734 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096199 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055591 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= 0.635461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505526 13.756050 2 0.626572 17.049885 3 0.635479 17.292258 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.845679696582437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4788 % Double Excitation Contribution : 18.5212 % ||T1||/||T2|| : 2.0974 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 | | 0.875775 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159467 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284064 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088609 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180531 Printed all double excitations greater than 0.086073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9450 % Double Excitation Contribution : 5.0550 % ||T1||/||T2|| : 4.3339 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 | | 0.911885 | | 3 1 | 1 3 | 31 | | 0.311924 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049553 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053162 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072151 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2813 % Double Excitation Contribution : 7.7187 % ||T1||/||T2|| : 3.4577 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 | | 0.309050 | | 3 1 | 1 3 | 31 | | -0.900070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 | | 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057740 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096117 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055565 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= 0.626572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505560 13.756978 2 0.626612 17.050986 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.854546271142183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5055 % Double Excitation Contribution : 18.4945 % ||T1||/||T2|| : 2.0993 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 | | 0.875926 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159323 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.283810 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088566 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.180561 Printed all double excitations greater than 0.086010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9488 % Double Excitation Contribution : 5.0512 % ||T1||/||T2|| : 4.3356 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 | | 0.911893 | | 3 1 | 1 3 | 31 | | 0.311962 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049525 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053127 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072116 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506007 13.769144 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506005 13.769105 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 -108.975153175226708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8287 % Double Excitation Contribution : 18.1713 % ||T1||/||T2|| : 2.1221 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 | | 0.877750 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157639 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.280796 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088004 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.129149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180918 Printed all double excitations greater than 0.085256 ******************************************************************************* -------------------------- 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= 0.639369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4240668504 11.5394459975 2 0.6062439015 16.4967357280 3 0.6318092097 17.1924031523 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.057091647456375 @@ 3 2 -108.874914596399563 @@ 3 3 -108.849349288183774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4340 % Double Excitation Contribution (+/-): 0.3150 % / 2.2510 % ||T1||/||T2|| : 6.1621 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 | | 0.947551 | | 7 5 | 2 2 | 98 | | 0.254976 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084235 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033462 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041772 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036571 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.3729 % / 1.1508 % ||T1||/||T2|| : 8.0393 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 | | 0.842450 | | 3 1 | 1 3 | 31 | | 0.485201 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9719 % Double Excitation Contribution (+/-): 0.4232 % / 2.6049 % ||T1||/||T2|| : 5.6590 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 | | 0.494705 | | 3 1 | 1 3 | 31 | | -0.838618 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035916 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058150 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045127 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041503 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 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= 0.631809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424077 11.539729 2 0.606256 16.497073 3 0.631828 17.192919 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.849330318680188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4355 % Double Excitation Contribution (+/-): 0.3148 % / 2.2497 % ||T1||/||T2|| : 6.1639 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 | | 0.947562 | | 7 5 | 2 2 | 98 | | 0.254970 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084202 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033453 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041754 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036551 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.3730 % / 1.1510 % ||T1||/||T2|| : 8.0385 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 | | 0.842206 | | 3 1 | 1 3 | 31 | | 0.485631 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9741 % Double Excitation Contribution (+/-): 0.4229 % / 2.6030 % ||T1||/||T2|| : 5.6611 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 | | 0.495061 | | 3 1 | 1 3 | 31 | | -0.838418 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035909 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058125 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045095 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041469 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034790 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= 0.606256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424122 11.540938 2 0.606366 16.500065 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= 0.606366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424122 11.540942 2 0.606366 16.500060 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.874792414383847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4436 % Double Excitation Contribution (+/-): 0.3140 % / 2.2425 % ||T1||/||T2|| : 6.1739 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 | | 0.947611 | | 7 5 | 2 2 | 98 | | 0.254941 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084002 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033404 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041667 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036467 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4809 % Double Excitation Contribution (+/-): 0.3720 % / 1.1471 % ||T1||/||T2|| : 8.0516 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 | | 0.841523 | | 3 1 | 1 3 | 31 | | 0.486876 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024650 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424437 11.549506 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424437 11.549515 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 -109.056721601639907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.3096 % / 2.1951 % ||T1||/||T2|| : 6.2390 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 | | 0.947932 | | 7 5 | 2 2 | 98 | | 0.254737 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.082691 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033064 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041221 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036049 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031652 ******************************************************************************* -------------------------- 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= 0.858112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6817994416 18.5527065607 2 0.6871456418 18.6981840670 3 0.7356156883 20.0171211244 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.799359056230955 @@ 4 2 -108.794012856082176 @@ 4 3 -108.745542809606619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3574 % Double Excitation Contribution : 6.6426 % ||T1||/||T2|| : 3.7489 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 | | 0.679649 | | 3 2 | 1 1 | 25 | | 0.679649 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052942 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193243 Printed all double excitations greater than 0.051546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0322 % Double Excitation Contribution : 5.9678 % ||T1||/||T2|| : 3.9694 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 | | 0.682264 | | 3 2 | 1 1 | 25 | | -0.682264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010466 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010466 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014639 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011055 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010227 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014639 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010227 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026655 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014525 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036171 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015542 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014639 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010227 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011055 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014639 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010227 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017224 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017224 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017224 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017224 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.035360 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010090 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026655 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036171 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014525 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015542 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.035360 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010090 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034204 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023408 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020383 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030299 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010011 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020951 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043235 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016743 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010019 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043235 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020078 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043235 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020078 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030299 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010011 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020951 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010019 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043235 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016743 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034204 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023408 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020383 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016429 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010854 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016210 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009807 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039358 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.017153 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016429 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010854 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010769 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016210 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009807 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039358 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.017153 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010769 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010657 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010657 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039773 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019125 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036606 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016197 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010786 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012682 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040826 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016197 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012307 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039773 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023345 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013599 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012682 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036606 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016197 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039773 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019125 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039773 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023345 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040826 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016197 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013599 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012307 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.009772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3341 % Double Excitation Contribution : 98.6659 % ||T1||/||T2|| : 0.1163 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 | | -0.105193 | | 8 5 | 1 2 | 63 | | 0.026569 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.337678 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.862582 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215509 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.023101 Printed all double excitations greater than 0.198661 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= 0.735616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682434 18.569984 2 0.687801 18.716022 3 0.740042 20.137579 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= 0.740042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682415 18.569469 2 0.687778 18.715394 3 0.739889 20.133413 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= 0.739889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682416 18.569487 2 0.687779 18.715413 3 0.739895 20.133557 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.741263856519964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4467 % Double Excitation Contribution : 6.5533 % ||T1||/||T2|| : 3.7762 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 | | 0.679971 | | 3 2 | 1 1 | 25 | | 0.679971 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052409 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193336 Printed all double excitations greater than 0.051199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1120 % Double Excitation Contribution : 5.8880 % ||T1||/||T2|| : 3.9980 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 | | 0.682550 | | 3 2 | 1 1 | 25 | | -0.682550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010464 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010464 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014611 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010978 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010206 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014611 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010206 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026567 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014494 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035713 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015394 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014611 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010206 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010978 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014611 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010206 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017180 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017180 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017180 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017180 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034988 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010009 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026567 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035713 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014494 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015394 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034988 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010009 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033950 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023229 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020343 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030124 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009996 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020880 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009745 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042924 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012205 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016668 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010006 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042924 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019996 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042924 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019996 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030124 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009996 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020880 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009745 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010006 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042924 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012205 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016668 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033950 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023229 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020343 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016264 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010808 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016156 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009786 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038848 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016985 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016264 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010808 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010753 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016156 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009786 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038848 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016985 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010753 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010661 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010661 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039148 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019011 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036413 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016180 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010756 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012538 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040547 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016180 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012278 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039148 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023145 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013549 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012538 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036413 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016180 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039148 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019011 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039148 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023145 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040547 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016180 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013549 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012278 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.009706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3839 % Double Excitation Contribution : 98.6161 % ||T1||/||T2|| : 0.1185 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 | | -0.107689 | | 8 5 | 1 2 | 63 | | 0.027149 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.342113 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.860372 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215873 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.023528 Printed all double excitations greater than 0.198611 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= 0.687779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682667 18.576323 2 0.688043 18.722589 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= 0.688043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682666 18.576293 2 0.688041 18.722559 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 -108.793117110938311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4796 % Double Excitation Contribution : 6.5204 % ||T1||/||T2|| : 3.7864 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 | | 0.680090 | | 3 2 | 1 1 | 25 | | 0.680090 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052146 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193370 Printed all double excitations greater than 0.051070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1431 % Double Excitation Contribution : 5.8569 % ||T1||/||T2|| : 4.0092 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 | | 0.682662 | | 3 2 | 1 1 | 25 | | -0.682662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010463 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010463 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014598 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010417 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010946 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010197 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014598 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010417 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010197 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026530 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014482 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035528 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015332 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014598 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010197 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010417 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010946 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014598 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010197 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010417 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017161 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017161 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017161 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017161 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034839 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.009975 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026530 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035528 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014482 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015332 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034839 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.009975 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033847 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023156 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020324 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030053 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009988 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020850 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009737 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042799 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016637 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010001 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042799 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019961 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042799 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019961 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030053 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009988 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020850 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009737 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010001 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042799 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016637 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033847 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023156 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020324 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016207 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010789 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016135 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009777 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038645 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016917 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016207 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010789 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010746 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016135 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009777 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038645 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016917 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010746 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010662 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010662 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.038919 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.018967 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036338 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016173 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010744 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012492 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040441 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016173 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012268 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.038919 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023069 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013530 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012492 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036338 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016173 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.038919 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.018967 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.038919 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023069 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040441 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016173 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013530 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012268 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.009680 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682692 18.577005 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.798466121496475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4814 % Double Excitation Contribution : 6.5186 % ||T1||/||T2|| : 3.7869 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 | | 0.680096 | | 3 2 | 1 1 | 25 | | 0.680096 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052150 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193372 Printed all double excitations greater than 0.051063 ******************************************************************************* -------------------------- 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= 0.841115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6760345964 18.3958371423 2 0.6873566727 18.7039265092 3 0.7103415370 19.3293764825 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.805123901458472 @@ 4 2 -108.793801825210380 @@ 4 3 -108.770816960914146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1009 % Double Excitation Contribution (+/-): 0.2818 % / 1.6174 % ||T1||/||T2|| : 7.1872 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 | | 0.695998 | | 3 2 | 1 1 | 25 | | 0.695998 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.039036 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9235 % Double Excitation Contribution (+/-): 0.3074 % / 1.7691 % ||T1||/||T2|| : 6.8672 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 | | 0.696266 | | 3 2 | 1 1 | 25 | | -0.696266 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039767 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3654 % Double Excitation Contribution (+/-): 0.7879 % / 98.8466 % ||T1||/||T2|| : 0.0606 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 | | 0.042387 | | 3 2 | 1 1 | 25 | | -0.042387 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.327460 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.855927 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229243 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.012090 Printed all double excitations greater than 0.199634 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= 0.710342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676710 18.414207 2 0.688051 18.722807 3 0.715210 19.461841 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= 0.715210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676696 18.413836 2 0.688037 18.722439 3 0.715036 19.457131 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= 0.715036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676697 18.413850 2 0.688037 18.722452 3 0.715043 19.457299 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.766115891000027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1501 % Double Excitation Contribution (+/-): 0.2784 % / 1.5716 % ||T1||/||T2|| : 7.2839 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 | | 0.696166 | | 3 2 | 1 1 | 25 | | 0.696166 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037607 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9676 % Double Excitation Contribution (+/-): 0.3036 % / 1.7287 % ||T1||/||T2|| : 6.9429 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 | | 0.696420 | | 3 2 | 1 1 | 25 | | -0.696420 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038773 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2083 % Double Excitation Contribution (+/-): 0.7878 % / 99.0039 % ||T1||/||T2|| : 0.0457 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 | | 0.031895 | | 3 2 | 1 1 | 25 | | -0.031895 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.332650 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.854822 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229713 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009128 Printed all double excitations greater than 0.199792 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= 0.688037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676817 18.417137 2 0.688162 18.725842 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= 0.688162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676817 18.417128 2 0.688162 18.725833 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 -108.792996785390642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1531 % Double Excitation Contribution (+/-): 0.2779 % / 1.5690 % ||T1||/||T2|| : 7.2901 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 | | 0.696176 | | 3 2 | 1 1 | 25 | | 0.696176 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9711 % Double Excitation Contribution (+/-): 0.3030 % / 1.7259 % ||T1||/||T2|| : 6.9489 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 | | 0.696432 | | 3 2 | 1 1 | 25 | | -0.696432 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038747 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028488 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676848 18.417974 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.804310393811377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1531 % Double Excitation Contribution (+/-): 0.2779 % / 1.5690 % ||T1||/||T2|| : 7.2901 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 | | 0.696176 | | 3 2 | 1 1 | 25 | | 0.696176 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027180 ******************************************************************************* -------------------------- 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= 0.618071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4093273716 11.1383643757 2 0.5676749958 15.4472224164 3 0.6085286275 16.5589062846 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.071831126297695 @@ 5 2 -108.913483502100490 @@ 5 3 -108.872629870415750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9188 % Double Excitation Contribution : 4.0812 % ||T1||/||T2|| : 4.8480 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 | | -0.672881 | | 7 3 | 1 1 | 101 | | 0.672881 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9872 % Double Excitation Contribution : 5.0128 % ||T1||/||T2|| : 4.3530 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 | | 0.355133 | | 5 1 | 1 3 | 57 | | 0.353199 | | 6 2 | 1 1 | 85 | | 0.577970 | | 7 3 | 1 1 | 101 | | 0.577970 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058109 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5526 % Double Excitation Contribution : 7.4474 % ||T1||/||T2|| : 3.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.875084 | | 6 2 | 1 1 | 85 | | -0.237450 | | 7 3 | 1 1 | 101 | | -0.237450 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074252 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057978 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098703 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054580 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= 0.608529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409376 11.139694 2 0.567756 15.449440 3 0.608560 16.559768 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.872598193106185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9188 % Double Excitation Contribution : 4.0812 % ||T1||/||T2|| : 4.8480 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 | | -0.672881 | | 7 3 | 1 1 | 101 | | 0.672881 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9889 % Double Excitation Contribution : 5.0111 % ||T1||/||T2|| : 4.3538 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 | | 0.355150 | | 5 1 | 1 3 | 57 | | 0.353831 | | 6 2 | 1 1 | 85 | | 0.577781 | | 7 3 | 1 1 | 101 | | 0.577781 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058081 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5599 % Double Excitation Contribution : 7.4401 % ||T1||/||T2|| : 3.5271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.874850 | | 6 2 | 1 1 | 85 | | -0.237864 | | 7 3 | 1 1 | 101 | | -0.237864 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074172 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057930 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098641 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054553 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= 0.567756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409595 11.145648 2 0.568093 15.458585 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= 0.568093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409593 11.145602 2 0.568090 15.458518 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.913068414062764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8546 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 | | -0.672907 | | 7 3 | 1 1 | 101 | | 0.672907 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.068784 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.068784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9942 % Double Excitation Contribution : 5.0058 % ||T1||/||T2|| : 4.3563 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 | | 0.356055 | | 5 1 | 1 3 | 57 | | 0.356414 | | 6 2 | 1 1 | 85 | | 0.576751 | | 7 3 | 1 1 | 101 | | 0.576751 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057829 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044747 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410378 11.166956 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410375 11.166862 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.070783856018522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution : 4.0378 % ||T1||/||T2|| : 4.8750 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 | | -0.672977 | | 7 3 | 1 1 | 101 | | 0.672977 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067980 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040189 ******************************************************************************* -------------------------- 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= 0.583864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3161363687 8.6025081919 2 0.3586236399 9.7586456529 3 0.5783035040 15.7364388373 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.165022129158373 @@ 5 2 -109.122534857946491 @@ 5 3 -108.902854993876119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.1655 % / 0.4987 % ||T1||/||T2|| : 12.2300 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 | | 0.668723 | | 6 2 | 2 1 | 86 | | 0.209764 | | 7 3 | 1 1 | 101 | | 0.668723 | | 7 3 | 2 1 | 102 | | 0.209764 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2965 % Double Excitation Contribution (+/-): 0.1219 % / 0.5816 % ||T1||/||T2|| : 11.8807 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 | | 0.675101 | | 7 3 | 1 1 | 101 | | -0.675101 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0559 % Double Excitation Contribution (+/-): 0.3895 % / 1.5546 % ||T1||/||T2|| : 7.1020 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 | | 0.259280 | | 5 1 | 1 3 | 57 | | 0.929587 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027886 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= 0.578304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316147 8.602801 2 0.358640 9.759102 3 0.578297 15.736269 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 -108.902861220827361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.1654 % / 0.4987 % ||T1||/||T2|| : 12.2300 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 | | 0.668723 | | 6 2 | 2 1 | 86 | | 0.209765 | | 7 3 | 1 1 | 101 | | 0.668723 | | 7 3 | 2 1 | 102 | | 0.209765 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2965 % Double Excitation Contribution (+/-): 0.1219 % / 0.5816 % ||T1||/||T2|| : 11.8807 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 | | 0.675101 | | 7 3 | 1 1 | 101 | | -0.675101 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0559 % Double Excitation Contribution (+/-): 0.3895 % / 1.5546 % ||T1||/||T2|| : 7.1020 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 | | 0.259280 | | 5 1 | 1 3 | 57 | | 0.929587 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027886 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= 0.358640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316663 8.616828 2 0.359368 9.778902 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= 0.359368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316661 8.616795 2 0.359366 9.778851 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.121792320842687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.1646 % / 0.4952 % ||T1||/||T2|| : 12.2699 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 | | 0.668625 | | 6 2 | 2 1 | 86 | | 0.210028 | | 7 3 | 1 1 | 101 | | 0.668625 | | 7 3 | 2 1 | 102 | | 0.210028 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003371 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003371 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006199 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008341 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005468 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004040 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004702 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003518 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003733 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003484 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011112 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003646 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006463 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003412 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003518 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004040 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004702 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003733 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003484 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003646 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006463 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003412 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003693 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003276 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008341 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009029 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005468 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005489 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011112 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006199 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006004 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005548 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003348 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003254 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003254 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009279 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005354 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003908 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009279 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005354 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003908 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003525 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003525 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008227 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004105 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005331 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004486 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003751 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003656 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003773 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004338 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008227 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003375 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004105 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007859 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004273 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003942 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004203 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010542 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004703 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009804 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003559 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006386 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006477 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003662 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009804 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003559 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006386 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004209 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009279 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005354 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003908 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009279 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005354 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003908 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003525 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003525 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005331 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004486 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003751 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003656 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008227 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004105 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003773 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004338 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008227 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003375 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004105 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009804 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003559 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006386 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003942 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006477 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003662 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007859 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004273 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004203 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010542 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004703 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009804 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003559 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006386 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004209 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003518 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003518 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009029 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005489 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006004 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005548 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003693 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003348 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3006 % Double Excitation Contribution (+/-): 0.1209 % / 0.5785 % ||T1||/||T2|| : 11.9155 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 | | 0.675041 | | 7 3 | 1 1 | 101 | | -0.675041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003348 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003348 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006034 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011682 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004169 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007080 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004967 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008347 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003714 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007048 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004308 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004780 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004107 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003775 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004184 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004793 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003723 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011158 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003805 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005986 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003446 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004967 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004308 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004793 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003723 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003805 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005986 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003446 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004780 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003775 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004184 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006007 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003642 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011682 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005371 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007080 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011158 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006034 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008347 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003714 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007048 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004107 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004201 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009421 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005607 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003929 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004433 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003743 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003515 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005037 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004628 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004217 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003873 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003573 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004442 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004280 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008114 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003441 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004099 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008321 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004388 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004007 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005088 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004559 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010882 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004738 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009657 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003475 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006324 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004210 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004201 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004433 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003743 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009421 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003929 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003515 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005037 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004628 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004217 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003873 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003573 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004442 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004280 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008114 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003441 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004099 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004007 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005088 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008321 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004388 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004559 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010882 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004738 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009657 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003475 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006324 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004210 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004361 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005140 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003832 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005098 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004964 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005595 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004004 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005978 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004120 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004361 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005140 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003832 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005098 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006007 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004964 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003642 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005371 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005595 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004004 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005978 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003345 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316757 8.619395 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.164401541595367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3409 % Double Excitation Contribution (+/-): 0.1644 % / 0.4946 % ||T1||/||T2|| : 12.2772 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 | | 0.668622 | | 6 2 | 2 1 | 86 | | 0.210035 | | 7 3 | 1 1 | 101 | | 0.668622 | | 7 3 | 2 1 | 102 | | 0.210035 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003370 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003370 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006193 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008325 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005462 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004038 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004696 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003516 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003725 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003481 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011095 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003640 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006455 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003410 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003516 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004038 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004696 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003725 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003481 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003640 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006455 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003410 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003689 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003273 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008325 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009025 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005462 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005491 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011095 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006193 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005991 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005544 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003251 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003251 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009272 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005353 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003907 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009272 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005353 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003907 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003523 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003523 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008221 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004106 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005327 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004482 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004021 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003750 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003654 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003769 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004333 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008221 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003374 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004106 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007852 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004270 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004196 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010536 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004700 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009799 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003558 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006385 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006471 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003661 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009799 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003558 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006385 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004206 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009272 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005353 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003907 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009272 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005353 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003907 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003523 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003523 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005327 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004482 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004021 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003750 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003654 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008221 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004106 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003769 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004333 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008221 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003374 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004106 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009799 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003558 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006385 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003940 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006471 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003661 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007852 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004270 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004196 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010536 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004700 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009799 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003558 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006385 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004206 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003516 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003516 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009025 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005491 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005991 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005544 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003689 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 ******************************************************************************* -------------------------- 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= 0.745365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3662444724 9.9660190529 2 0.6686785729 18.1956695604 3 0.7407363851 20.1564623734 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.114914025487721 @@ 6 2 -108.812479924964492 @@ 6 3 -108.740422112771313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5199 % Double Excitation Contribution : 7.4801 % ||T1||/||T2|| : 3.5169 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 | | 0.933026 | | 6 1 | 2 3 | 34 | | 0.216683 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098928 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057176 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154570 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution : 5.6350 % ||T1||/||T2|| : 4.0922 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055345 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6481 % Double Excitation Contribution : 11.3519 % ||T1||/||T2|| : 2.7945 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 | | 0.900907 | | 6 1 | 2 3 | 34 | | -0.250345 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134867 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123847 | | 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071590 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067847 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067385 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= 0.740736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366251 9.966205 2 0.668699 18.196230 3 0.740748 20.156773 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.740410706726351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5206 % Double Excitation Contribution : 7.4794 % ||T1||/||T2|| : 3.5171 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 | | 0.933028 | | 6 1 | 2 3 | 34 | | 0.216691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098924 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057174 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154563 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution : 5.6350 % ||T1||/||T2|| : 4.0922 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055343 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6539 % Double Excitation Contribution : 11.3461 % ||T1||/||T2|| : 2.7953 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 | | 0.900945 | | 6 1 | 2 3 | 34 | | -0.250323 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134825 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123806 | | 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071575 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067814 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188312 Printed all double excitations greater than 0.067368 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= 0.668699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366384 9.969823 2 0.669087 18.206789 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= 0.669087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366384 9.969824 2 0.669086 18.206744 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.812072935453216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5693 % Double Excitation Contribution : 7.4307 % ||T1||/||T2|| : 3.5295 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 | | 0.933287 | | 6 1 | 2 3 | 34 | | 0.216700 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098458 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057019 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.153930 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4040 % Double Excitation Contribution : 5.5960 % ||T1||/||T2|| : 4.1073 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 | | 0.962061 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053676 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054909 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063214 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057026 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065773 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194323 Printed all double excitations greater than 0.047312 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366923 9.984489 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366923 9.984471 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.114235940020791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7401 % Double Excitation Contribution : 7.2599 % ||T1||/||T2|| : 3.5741 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 | | 0.934186 | | 6 1 | 2 3 | 34 | | 0.216777 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096865 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.056448 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.151694 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.055670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053889 ******************************************************************************* -------------------------- 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= 0.733737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171036078 8.6288281054 2 0.6601524580 17.9636621715 3 0.7283487116 19.8193766295 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.164054890103344 @@ 6 2 -108.821006039886171 @@ 6 3 -108.752809786301583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.3026 % / 1.2805 % ||T1||/||T2|| : 7.8845 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 | | 0.955638 | | 6 1 | 2 3 | 34 | | 0.252312 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055789 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031477 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3106 % Double Excitation Contribution (+/-): 0.3684 % / 1.3210 % ||T1||/||T2|| : 7.6285 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 | | 0.967614 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4411 % Double Excitation Contribution (+/-): 0.2867 % / 3.2722 % ||T1||/||T2|| : 5.2056 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 | | 0.878747 | | 6 1 | 2 3 | 34 | | -0.388484 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060691 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055465 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044802 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066895 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037730 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= 0.728349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317105 8.628862 2 0.660166 17.964030 3 0.728357 19.819608 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 -108.752801276549178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.3026 % / 1.2805 % ||T1||/||T2|| : 7.8846 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 | | 0.955638 | | 6 1 | 2 3 | 34 | | 0.252312 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055788 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031476 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3106 % Double Excitation Contribution (+/-): 0.3684 % / 1.3210 % ||T1||/||T2|| : 7.6285 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 | | 0.967609 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4428 % Double Excitation Contribution (+/-): 0.2866 % / 3.2706 % ||T1||/||T2|| : 5.2069 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 | | 0.878765 | | 6 1 | 2 3 | 34 | | -0.388454 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060668 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055446 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044790 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066876 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 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= 0.660166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317251 8.632839 2 0.660519 17.973632 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= 0.660519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317251 8.632838 2 0.660518 17.973609 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.820640513203244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4250 % Double Excitation Contribution (+/-): 0.3011 % / 1.2739 % ||T1||/||T2|| : 7.9052 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 | | 0.955689 | | 6 1 | 2 3 | 34 | | 0.252291 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055584 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031382 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3234 % Double Excitation Contribution (+/-): 0.3658 % / 1.3108 % ||T1||/||T2|| : 7.6579 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 | | 0.967577 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029884 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031147 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028529 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026460 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025897 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317908 8.650726 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317908 8.650722 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 -109.163250300331882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.2952 % / 1.2453 % ||T1||/||T2|| : 7.9947 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 | | 0.955898 | | 6 1 | 2 3 | 34 | | 0.252211 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.054665 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030999 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024823 ******************************************************************************* -------------------------- 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= 0.745365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3662444724 9.9660190529 2 0.6686785729 18.1956695604 3 0.7407363851 20.1564623734 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.114914025487735 @@ 7 2 -108.812479924964506 @@ 7 3 -108.740422112771242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5199 % Double Excitation Contribution : 7.4801 % ||T1||/||T2|| : 3.5169 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 | | 0.933026 | | 7 1 | 2 3 | 34 | | 0.216683 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154570 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057176 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098928 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution : 5.6350 % ||T1||/||T2|| : 4.0922 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055345 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6481 % Double Excitation Contribution : 11.3519 % ||T1||/||T2|| : 2.7945 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 | | 0.900907 | | 7 1 | 2 3 | 34 | | -0.250345 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123847 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134867 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093365 | | 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071590 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067385 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= 0.740736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366251 9.966205 2 0.668699 18.196230 3 0.740748 20.156773 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.740410706726280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5206 % Double Excitation Contribution : 7.4794 % ||T1||/||T2|| : 3.5171 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 | | 0.933028 | | 7 1 | 2 3 | 34 | | 0.216691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154563 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057174 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098924 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution : 5.6350 % ||T1||/||T2|| : 4.0922 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055343 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6539 % Double Excitation Contribution : 11.3461 % ||T1||/||T2|| : 2.7953 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 | | 0.900945 | | 7 1 | 2 3 | 34 | | -0.250323 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123806 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134825 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093344 | | 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071575 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188312 Printed all double excitations greater than 0.067368 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= 0.668699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366384 9.969823 2 0.669087 18.206789 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= 0.669087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366384 9.969824 2 0.669086 18.206744 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.812072935453230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5693 % Double Excitation Contribution : 7.4307 % ||T1||/||T2|| : 3.5295 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 | | 0.933287 | | 7 1 | 2 3 | 34 | | 0.216700 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.153930 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057019 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098458 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4040 % Double Excitation Contribution : 5.5960 % ||T1||/||T2|| : 4.1073 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 | | 0.962061 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053676 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054909 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065773 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051537 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057026 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194323 Printed all double excitations greater than 0.047312 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366923 9.984489 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366923 9.984471 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.114235940020791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7401 % Double Excitation Contribution : 7.2599 % ||T1||/||T2|| : 3.5741 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 | | 0.934186 | | 7 1 | 2 3 | 34 | | 0.216777 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.151694 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.056448 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096865 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053889 ******************************************************************************* -------------------------- 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= 0.733737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171036078 8.6288281054 2 0.6601524580 17.9636621715 3 0.7283487116 19.8193766295 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.164054890103358 @@ 7 2 -108.821006039886214 @@ 7 3 -108.752809786301526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.3026 % / 1.2805 % ||T1||/||T2|| : 7.8845 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 | | 0.955638 | | 7 1 | 2 3 | 34 | | 0.252312 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031477 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030728 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3106 % Double Excitation Contribution (+/-): 0.3684 % / 1.3210 % ||T1||/||T2|| : 7.6285 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 | | 0.967614 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4411 % Double Excitation Contribution (+/-): 0.2867 % / 3.2722 % ||T1||/||T2|| : 5.2056 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 | | 0.878747 | | 7 1 | 2 3 | 34 | | -0.388484 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055465 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044802 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060691 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051632 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037730 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= 0.728349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317105 8.628862 2 0.660166 17.964030 3 0.728357 19.819608 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 -108.752801276549121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.3026 % / 1.2805 % ||T1||/||T2|| : 7.8846 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 | | 0.955638 | | 7 1 | 2 3 | 34 | | 0.252312 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031476 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030729 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3106 % Double Excitation Contribution (+/-): 0.3684 % / 1.3210 % ||T1||/||T2|| : 7.6285 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 | | 0.967609 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4428 % Double Excitation Contribution (+/-): 0.2866 % / 3.2706 % ||T1||/||T2|| : 5.2069 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 | | 0.878765 | | 7 1 | 2 3 | 34 | | -0.388454 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055446 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044790 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060668 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051618 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 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= 0.660166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317251 8.632839 2 0.660519 17.973632 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= 0.660519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317251 8.632838 2 0.660518 17.973609 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.820640513203273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4250 % Double Excitation Contribution (+/-): 0.3011 % / 1.2739 % ||T1||/||T2|| : 7.9052 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 | | 0.955689 | | 7 1 | 2 3 | 34 | | 0.252291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031382 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030603 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3234 % Double Excitation Contribution (+/-): 0.3658 % / 1.3108 % ||T1||/||T2|| : 7.6579 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 | | 0.967577 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029884 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026460 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026686 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028529 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025897 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317908 8.650726 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317908 8.650722 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 -109.163250300331896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.2952 % / 1.2453 % ||T1||/||T2|| : 7.9947 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 | | 0.955898 | | 7 1 | 2 3 | 34 | | 0.252211 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030999 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030073 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.054665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024823 ******************************************************************************* -------------------------- 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= 0.851886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3939595014 10.7201833544 2 0.4079303600 11.1003497579 3 0.8396071494 22.8468727285 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.087198996523540 @@ 8 2 -109.073228137838285 @@ 8 3 -108.641551348448544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2883 % Double Excitation Contribution : 2.7117 % ||T1||/||T2|| : 5.9898 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 | | -0.674166 | | 7 2 | 1 1 | 25 | | 0.674166 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006663 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006663 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011068 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007823 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007800 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010104 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007663 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010448 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014829 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011655 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010003 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007105 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007459 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009971 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011943 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010104 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007663 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010448 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011072 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009971 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014829 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011655 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010003 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007105 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011943 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007823 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007800 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011068 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018632 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011042 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018632 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011042 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009771 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009586 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007007 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016671 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008174 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016671 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008174 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020006 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020006 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009114 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018632 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011042 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018632 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011042 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016671 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008174 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009771 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009586 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007007 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016671 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008174 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020006 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020006 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009114 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010104 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007663 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009401 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006962 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009969 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008647 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013214 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010448 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007730 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008635 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010668 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011943 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012236 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012226 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016717 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009829 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007082 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008715 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010104 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007663 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012226 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016717 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009829 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010448 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007730 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010668 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011943 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009401 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006962 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012236 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007082 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013214 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008635 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008715 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009969 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008647 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.006587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8599 % Double Excitation Contribution : 4.1401 % ||T1||/||T2|| : 4.8119 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 | | 0.672756 | | 7 2 | 1 1 | 25 | | 0.672756 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070547 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2102 % Double Excitation Contribution : 8.7898 % ||T1||/||T2|| : 3.2213 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 | | 0.653241 | | 7 2 | 2 1 | 26 | | 0.653151 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063719 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063713 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077033 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065228 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062391 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062399 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065238 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059295 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= 0.839607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394027 10.722032 2 0.408012 11.102559 3 0.839683 22.848924 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.641475980499692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2890 % Double Excitation Contribution : 2.7110 % ||T1||/||T2|| : 5.9905 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 | | -0.674167 | | 7 2 | 1 1 | 25 | | 0.674167 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006662 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006662 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011065 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007822 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007802 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010103 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007662 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010444 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011657 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010004 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007107 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007460 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009973 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011941 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010103 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007662 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010444 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011073 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009973 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011657 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010004 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007107 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011941 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007822 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007802 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011065 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008219 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018630 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011041 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018630 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011041 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009769 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009584 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007005 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016667 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008175 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016667 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008175 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020003 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020003 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009112 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018630 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011041 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018630 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011041 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016667 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008175 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009769 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009584 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007005 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016667 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008175 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020003 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020003 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009112 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010103 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007662 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009404 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006967 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009965 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008646 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013209 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011098 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010444 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007728 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008634 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010664 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011941 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012227 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012211 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016718 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009832 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007080 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008711 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010103 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007662 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012211 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016718 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009832 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011098 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010444 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007728 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010664 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011941 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009404 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006967 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012227 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007080 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013209 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008634 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008711 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009965 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008646 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.006586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8628 % Double Excitation Contribution : 4.1372 % ||T1||/||T2|| : 4.8137 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 | | 0.672762 | | 7 2 | 1 1 | 25 | | 0.672762 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070478 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2258 % Double Excitation Contribution : 8.7742 % ||T1||/||T2|| : 3.2245 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 | | 0.653294 | | 7 2 | 2 1 | 26 | | 0.653206 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063678 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063671 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.076937 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065110 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062332 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062340 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065119 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.076945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059242 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= 0.408012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396065 10.777470 2 0.410386 11.167168 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= 0.410386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396056 10.777226 2 0.410375 11.166882 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.070783110975853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3094 % Double Excitation Contribution : 2.6906 % ||T1||/||T2|| : 6.0139 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 | | -0.674096 | | 7 2 | 1 1 | 25 | | 0.674096 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006639 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006639 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008232 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007819 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010051 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011744 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007187 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007486 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018969 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010029 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010051 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007486 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018969 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010029 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011744 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007187 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007819 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008232 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018527 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018527 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009678 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009492 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008670 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006973 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016492 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008172 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016492 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008172 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010082 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010082 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019883 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007079 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019883 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007079 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012808 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012808 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009061 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018527 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018527 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016492 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008172 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009678 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009492 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008670 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006973 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016492 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008172 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019883 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007079 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010082 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010082 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012808 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019883 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007079 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012808 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009061 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010051 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009522 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007079 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009819 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008612 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013052 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010775 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007639 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008611 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010490 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011994 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007120 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011766 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016747 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009922 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007036 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008601 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010051 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011766 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016747 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009922 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010775 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007639 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010490 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009522 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007079 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011994 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007036 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013052 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008611 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008601 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009819 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008612 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.006561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9626 % Double Excitation Contribution : 4.0374 % ||T1||/||T2|| : 4.8753 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 | | 0.672978 | | 7 2 | 1 1 | 25 | | 0.672978 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067970 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040187 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396112 10.778754 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.085046550897076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3098 % Double Excitation Contribution : 2.6902 % ||T1||/||T2|| : 6.0143 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 | | -0.674095 | | 7 2 | 1 1 | 25 | | 0.674095 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006638 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006638 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008231 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007820 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010050 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014830 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011741 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007189 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007489 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018967 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010031 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010050 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007489 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018967 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010031 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014830 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011741 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007189 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007820 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008231 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018524 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018524 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009677 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009489 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008669 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006971 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016491 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008173 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016491 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008173 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010081 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010081 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019882 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007080 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019882 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007080 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012809 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012809 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018524 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018524 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016491 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008173 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009677 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009489 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008669 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006971 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016491 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008173 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019882 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007080 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010081 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010081 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012809 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019882 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007080 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012809 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010050 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009520 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007082 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009813 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008611 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013046 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010769 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007638 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010488 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011988 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007119 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011758 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016746 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009924 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007034 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008597 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010050 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011758 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016746 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009924 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010769 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007638 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010488 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009520 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007082 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011988 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007034 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013046 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008597 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009813 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008611 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.006561 ******************************************************************************* -------------------------- 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= 0.843271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3576033563 9.7308823235 2 0.3868207636 10.5259284199 3 0.7899347292 21.4952174176 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.123555141557929 @@ 8 2 -109.094337734231388 @@ 8 3 -108.691223768653629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1232 % / 0.5857 % ||T1||/||T2|| : 11.8350 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 | | 0.675192 | | 7 2 | 1 1 | 25 | | 0.675191 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005426 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004394 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005630 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004132 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007863 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007245 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004173 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006221 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007863 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003692 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007245 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005463 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004173 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005630 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004132 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005426 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004394 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009497 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005617 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003939 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004458 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005088 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004677 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004243 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003879 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003589 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008224 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004102 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004520 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004361 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008464 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004444 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004018 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005115 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004659 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010994 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004777 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004043 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009742 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003497 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006341 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004237 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004458 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009497 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005617 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003939 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008224 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004102 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005088 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004677 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004243 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003879 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003589 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004520 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004361 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009742 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003497 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004018 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005115 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006341 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008464 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004444 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004659 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010994 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004778 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004043 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004237 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004395 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005179 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003839 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004357 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006282 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004940 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005166 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003766 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004122 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005040 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006028 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004130 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003908 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006111 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003555 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008586 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006085 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003521 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003470 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004376 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004395 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005179 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003839 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008586 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006085 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003521 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004940 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005166 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003766 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005040 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006028 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006221 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003692 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004357 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005463 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004130 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003908 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006111 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003470 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006282 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004122 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004376 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.1525 % / 1.0750 % ||T1||/||T2|| : 8.9702 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 | | 0.678687 | | 7 2 | 1 1 | 25 | | -0.678687 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036200 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6124 % Double Excitation Contribution (+/-): 0.8561 % / 94.5316 % ||T1||/||T2|| : 0.2199 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 | | -0.139680 | | 6 3 | 2 1 | 42 | | -0.048836 | | 7 2 | 2 1 | 26 | | -0.048879 | | 8 1 | 1 3 | 17 | | 0.135193 | | 8 1 | 2 3 | 18 | | 0.045697 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643702 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.042953 Printed all double excitations greater than 0.195333 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= 0.789935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357831 9.737065 2 0.387146 10.534790 3 0.791490 21.537540 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= 0.791490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357825 9.736914 2 0.387139 10.534595 3 0.791448 21.536406 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.689710127061616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1229 % / 0.5849 % ||T1||/||T2|| : 11.8441 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 | | 0.675171 | | 7 2 | 1 1 | 25 | | 0.675171 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005420 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004392 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005633 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004134 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007856 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007243 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004176 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006197 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007856 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003687 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007243 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005452 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004176 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005633 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004134 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005420 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004392 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009488 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005616 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003938 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004454 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005082 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004671 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004241 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003878 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003587 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008213 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004103 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004518 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004355 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008452 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004439 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004016 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005112 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004647 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010983 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004774 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004039 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009734 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003495 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006340 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004233 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009488 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005616 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003938 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008213 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004103 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005082 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004671 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004241 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003878 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003587 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004518 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004355 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009734 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003495 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004016 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005112 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006340 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008452 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004439 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004647 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010983 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004774 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004039 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004233 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004391 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005175 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003838 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004359 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006265 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004924 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005160 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003762 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004118 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005032 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006023 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004129 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003896 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006099 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003551 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008559 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006086 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003527 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003467 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004366 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004391 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005175 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003838 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008559 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006086 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003527 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004924 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005160 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003762 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005032 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006023 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006196 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003687 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004359 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005452 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004129 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003896 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006099 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003467 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006265 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004118 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004366 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.1522 % / 1.0705 % ||T1||/||T2|| : 8.9881 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 | | 0.678683 | | 7 2 | 1 1 | 25 | | -0.678683 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035999 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6917 % Double Excitation Contribution (+/-): 0.8525 % / 94.4558 % ||T1||/||T2|| : 0.2219 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 | | -0.140875 | | 6 3 | 2 1 | 42 | | -0.050312 | | 7 2 | 2 1 | 26 | | -0.050306 | | 8 1 | 1 3 | 17 | | 0.135681 | | 8 1 | 2 3 | 18 | | 0.045724 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643370 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.043321 Printed all double excitations greater than 0.195252 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= 0.387139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359283 9.776589 2 0.389234 10.591598 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= 0.389234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359278 9.776439 2 0.389227 10.591406 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.091931492466912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3001 % Double Excitation Contribution (+/-): 0.1210 % / 0.5788 % ||T1||/||T2|| : 11.9115 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 | | 0.675045 | | 7 2 | 1 1 | 25 | | 0.675045 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8085 % Double Excitation Contribution (+/-): 0.1499 % / 1.0416 % ||T1||/||T2|| : 9.1064 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 | | 0.678659 | | 7 2 | 1 1 | 25 | | -0.678659 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034744 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021831 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359356 9.778570 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.121802668582873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3001 % Double Excitation Contribution (+/-): 0.1210 % / 0.5788 % ||T1||/||T2|| : 11.9115 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 | | 0.675045 | | 7 2 | 1 1 | 25 | | 0.675045 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003346 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9946035315 Total MP2 energy: -109.4610438435 Total CC2 energy: -109.4674128493 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5890754 | 16.02956 | 129287.109 | 94.61 | | ^1Ag | 2 | 0.6837400 | 18.60551 | 150063.586 | 96.02 | | ^1Ag | 3 | 0.7054424 | 19.19607 | 154826.719 | 97.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5499476 | 14.96484 | 120699.545 | 98.43 | | ^3Ag | 2 | 0.6631732 | 18.04586 | 145549.688 | 98.69 | | ^3Ag | 3 | 0.6849424 | 18.63823 | 150327.484 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 | | ^1B3u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 | | ^1B3u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 | | ^3B3u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 | | ^3B3u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 | | ^1B2u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 | | ^1B2u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 | | ^3B2u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 | | ^3B2u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7054427 | 19.19607 | 154826.773 | 96.84 | | ^1B1g | 2 | 0.7103710 | 19.33018 | 155908.406 | 97.01 | | ^1B1g | 3 | 0.9723686 | 26.45949 | 213410.233 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6981611 | 18.99793 | 153228.643 | 99.10 | | ^3B1g | 2 | 0.7109695 | 19.34646 | 156039.761 | 99.01 | | ^3B1g | 3 | 0.9653742 | 26.26917 | 211875.144 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4292474 | 11.68042 | 94208.912 | 97.74 | | ^1B1u | 2 | 0.5846440 | 15.90897 | 128314.531 | 96.36 | | ^1B1u | 3 | 0.6078281 | 16.53984 | 133402.838 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3329656 | 9.06045 | 73077.496 | 99.50 | | ^3B1u | 2 | 0.3733967 | 10.16064 | 81951.103 | 99.47 | | ^3B1u | 3 | 0.5790790 | 15.75754 | 127093.150 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 | | ^1B2g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 | | ^1B2g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 | | ^3B2g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 | | ^3B2g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 | | ^1B3g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 | | ^1B3g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 | | ^3B3g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 | | ^3B3g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4101168 | 11.15985 | 90010.241 | 98.08 | | ^1Au | 2 | 0.4292474 | 11.68041 | 94208.906 | 97.74 | | ^1Au | 3 | 0.8633646 | 23.49335 | 189486.627 | 96.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3733963 | 10.16063 | 81951.005 | 99.47 | | ^3Au | 2 | 0.4094020 | 11.14040 | 89853.362 | 99.30 | | ^3Au | 3 | 0.8546543 | 23.25633 | 187574.930 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8783374318 2 ^1Ag -108.7836728347 3 ^1Ag -108.7619704054 1 ^3Ag -108.9174652542 2 ^3Ag -108.8042396690 3 ^3Ag -108.7824704291 1 ^1B3u -108.9429034663 2 ^1B3u -108.8345193286 3 ^1B3u -108.8186692106 1 ^3B3u -109.0364034087 2 ^3B3u -108.8523146080 3 ^3B3u -108.8228484073 1 ^1B2u -108.9429034663 2 ^1B2u -108.8345193286 3 ^1B2u -108.8186692106 1 ^3B2u -109.0364034087 2 ^3B2u -108.8523146080 3 ^3B2u -108.8228484073 1 ^1B1g -108.7619701579 2 ^1B1g -108.7570418780 3 ^1B1g -108.4950442742 1 ^3B1g -108.7692517757 2 ^3B1g -108.7564433780 3 ^3B1g -108.5020386515 1 ^1B1u -109.0381654583 2 ^1B1u -108.8827688233 3 ^1B1u -108.8595847879 1 ^3B1u -109.1344472741 2 ^3B1u -109.0940161477 3 ^3B1u -108.8883338445 1 ^1B2g -109.0971174113 2 ^1B2g -108.7797137093 3 ^1B2g -108.7249341470 1 ^3B2g -109.1445333583 2 ^3B2g -108.7898406725 3 ^3B2g -108.7307801509 1 ^1B3g -109.0971174113 2 ^1B3g -108.7797137093 3 ^1B3g -108.7249341470 1 ^3B3g -109.1445333583 2 ^3B3g -108.7898406725 3 ^3B3g -108.7307801509 1 ^1Au -109.0572960136 2 ^1Au -109.0381654880 3 ^1Au -108.6040482441 1 ^3Au -109.0940165907 2 ^3Au -109.0580108032 3 ^3Au -108.6127585770 Total SCF energy: -108.9946035315 Total RSTAR energy: -109.4674128493 Total CCSD energy: -109.4604010503 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5961093 | 16.22096 | 130830.878 | 94.06 | | ^1Ag | 2 | 0.6807379 | 18.52382 | 149404.697 | 94.25 | | ^1Ag | 3 | 0.6928600 | 18.85368 | 152065.200 | 95.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5542048 | 15.08068 | 121633.882 | 98.52 | | ^3Ag | 2 | 0.6632330 | 18.04749 | 145562.827 | 98.49 | | ^3Ag | 3 | 0.6764561 | 18.40731 | 148464.945 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 | | ^1B3u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 | | ^1B3u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 | | ^3B3u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 | | ^3B3u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 | | ^1B2u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 | | ^1B2u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 | | ^3B2u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 | | ^3B2u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6928600 | 18.85368 | 152065.198 | 95.19 | | ^1B1g | 2 | 0.6984892 | 19.00686 | 153300.662 | 95.74 | | ^1B1g | 3 | 0.8581123 | 23.35042 | 188333.885 | 5.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6866692 | 18.68522 | 150706.463 | 98.79 | | ^3B1g | 2 | 0.6984653 | 19.00621 | 153295.409 | 98.60 | | ^3B1g | 3 | 0.8411153 | 22.88791 | 184603.472 | 1.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4151232 | 11.29608 | 91109.003 | 96.51 | | ^1B1u | 2 | 0.5835136 | 15.87821 | 128066.430 | 95.60 | | ^1B1u | 3 | 0.6180713 | 16.81857 | 135650.960 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3159545 | 8.59756 | 69343.994 | 99.42 | | ^3B1u | 2 | 0.3603732 | 9.80625 | 79092.765 | 99.37 | | ^3B1u | 3 | 0.5838641 | 15.88775 | 128143.358 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 | | ^1B2g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 | | ^1B2g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 | | ^3B2g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 | | ^3B2g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 | | ^1B3g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 | | ^1B3g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 | | ^3B3g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 | | ^3B3g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3994533 | 10.86968 | 87669.863 | 97.50 | | ^1Au | 2 | 0.4151235 | 11.29608 | 91109.067 | 96.51 | | ^1Au | 3 | 0.8518860 | 23.18100 | 186967.375 | 94.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3603731 | 9.80625 | 79092.759 | 99.37 | | ^3Au | 2 | 0.3939374 | 10.71958 | 86459.259 | 99.00 | | ^3Au | 3 | 0.8432707 | 22.94656 | 185076.519 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8642917026 2 ^1Ag -108.7796631573 3 ^1Ag -108.7675410129 1 ^3Ag -108.9061962990 2 ^3Ag -108.7971680031 3 ^3Ag -108.7839449806 1 ^1B3u -108.9462537196 2 ^1B3u -108.8251159121 3 ^1B3u -108.8174649856 1 ^3B3u -109.0342003723 2 ^3B3u -108.8466280668 3 ^3B3u -108.8210323893 1 ^1B2u -108.9462537196 2 ^1B2u -108.8251159121 3 ^1B2u -108.8174649856 1 ^3B2u -109.0342003723 2 ^3B2u -108.8466280668 3 ^3B2u -108.8210323893 1 ^1B1g -108.7675410236 2 ^1B1g -108.7619118316 3 ^1B1g -108.6022887248 1 ^3B1g -108.7737318725 2 ^3B1g -108.7619357664 3 ^3B1g -108.6192857352 1 ^1B1u -109.0452778824 2 ^1B1u -108.8768874544 3 ^1B1u -108.8423297955 1 ^3B1u -109.1444465652 2 ^3B1u -109.1000278958 3 ^3B1u -108.8765369436 1 ^1B2g -109.0910127390 2 ^1B2g -108.7800834125 3 ^1B2g -108.7150358948 1 ^3B2g -109.1405616550 2 ^3B2g -108.7896527924 3 ^3B2g -108.7266638057 1 ^1B3g -109.0910127390 2 ^1B3g -108.7800834125 3 ^1B3g -108.7150358948 1 ^3B3g -109.1405616550 2 ^3B3g -108.7896527924 3 ^3B3g -108.7266638057 1 ^1Au -109.0609477571 2 ^1Au -109.0452775907 3 ^1Au -108.6085150019 1 ^3Au -109.1000279212 2 ^3Au -109.0664636782 3 ^3Au -108.6171303749 Total SCF energy: -108.9946035315 Total RSTAR energy: -109.4604010503 Total CC3 energy: -109.4811584979 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5902316 | 16.06102 | 129540.856 | 92.03 | | ^1Ag | 2 | 0.6733199 | 18.32197 | 147776.639 | 91.15 | | ^1Ag | 3 | 0.6826921 | 18.57700 | 149833.592 | 94.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5492812 | 14.94670 | 120553.290 | 98.09 | | ^3Ag | 2 | 0.6583352 | 17.91421 | 144487.870 | 98.05 | | ^3Ag | 3 | 0.6680616 | 18.17888 | 146622.573 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 | | ^1B3u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 | | ^1B3u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 | | ^3B3u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 | | ^3B3u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 | | ^1B2u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 | | ^1B2u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 | | ^3B2u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 | | ^3B2u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6826924 | 18.57700 | 149833.656 | 93.48 | | ^1B1g | 2 | 0.6880414 | 18.72256 | 151007.628 | 94.14 | | ^1B1g | 3 | 0.7398946 | 20.13356 | 162388.102 | 1.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6768481 | 18.41797 | 148550.987 | 98.15 | | ^3B1g | 2 | 0.6881617 | 18.72583 | 151034.037 | 97.97 | | ^3B1g | 3 | 0.7150426 | 19.45730 | 156933.711 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4103746 | 11.16686 | 90066.822 | 95.96 | | ^1B1u | 2 | 0.5680901 | 15.45852 | 124681.361 | 94.99 | | ^1B1u | 3 | 0.6085603 | 16.55977 | 133563.547 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3167570 | 8.61940 | 69520.116 | 99.34 | | ^3B1u | 2 | 0.3593662 | 9.77885 | 78871.759 | 99.30 | | ^3B1u | 3 | 0.5782973 | 15.73627 | 126921.581 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 | | ^1B2g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 | | ^1B2g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 | | ^3B2g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 | | ^3B2g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 | | ^1B3g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 | | ^1B3g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 | | ^3B3g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 | | ^3B3g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3961119 | 10.77875 | 86936.523 | 97.31 | | ^1Au | 2 | 0.4103754 | 11.16688 | 90066.986 | 95.96 | | ^1Au | 3 | 0.8396825 | 22.84892 | 184289.009 | 91.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3593558 | 9.77857 | 78869.487 | 99.30 | | ^3Au | 2 | 0.3892270 | 10.59141 | 85425.453 | 98.81 | | ^3Au | 3 | 0.7914484 | 21.53641 | 173702.838 | 4.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8909269233 2 ^1Ag -108.8078385830 3 ^1Ag -108.7984664124 1 ^3Ag -108.9318772893 2 ^3Ag -108.8228233167 3 ^3Ag -108.8130968943 1 ^1B3u -108.9751531752 2 ^1B3u -108.8545462711 3 ^1B3u -108.8456796966 1 ^3B3u -109.0567216016 2 ^3B3u -108.8747924144 3 ^3B3u -108.8493303187 1 ^1B2u -108.9751531752 2 ^1B2u -108.8545462711 3 ^1B2u -108.8456796966 1 ^3B2u -109.0567216016 2 ^3B2u -108.8747924144 3 ^3B2u -108.8493303187 1 ^1B1g -108.7984661215 2 ^1B1g -108.7931171109 3 ^1B1g -108.7412638565 1 ^3B1g -108.8043103938 2 ^3B1g -108.7929967854 3 ^3B1g -108.7661158910 1 ^1B1u -109.0707838560 2 ^1B1u -108.9130684141 3 ^1B1u -108.8725981931 1 ^3B1u -109.1644015416 2 ^3B1u -109.1217923208 3 ^3B1u -108.9028612208 1 ^1B2g -109.1142359400 2 ^1B2g -108.8120729355 3 ^1B2g -108.7404107067 1 ^3B2g -109.1632503003 2 ^3B2g -108.8206405132 3 ^3B2g -108.7528012765 1 ^1B3g -109.1142359400 2 ^1B3g -108.8120729355 3 ^1B3g -108.7404107067 1 ^3B3g -109.1632503003 2 ^3B3g -108.8206405132 3 ^3B3g -108.7528012765 1 ^1Au -109.0850465509 2 ^1Au -109.0707831110 3 ^1Au -108.6414759805 1 ^3Au -109.1218026686 2 ^3Au -109.0919314925 3 ^3Au -108.6897101271 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 86445.407 25558.499 Date and time (Linux) : Fri Jan 24 14:51:26 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 0 minutes 50 seconds Total wall time used in DALTON: 7 hours 6 minutes 0 seconds Date and time (Linux) : Fri Jan 24 14:51:26 2020 Host name : nazare116