************************************************************************ *************** 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 07:45:24 2020 Host name : nazare121 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 3.65 seconds Total CPU time used in HERMIT: 4.03 seconds Total wall time used in HERMIT: 1.05 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 07:45:25 2020 Host name : nazare121 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.27 seconds WALL time used in FORMSUP is 0.27 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 : 0.651 0.368 .-----------------------------------. | --- 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 07:45:25 2020 Host name : nazare121 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 : 0.67 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Fri Jan 24 07:45:25 2020 Host name : nazare121 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6685 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6639 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.3856317590606437 Iter. 1: Coupled cluster CC2 energy : -109.3853869125569105 Iter. 2: Coupled cluster CC2 energy : -109.3906897402374625 Iter. 3: Coupled cluster CC2 energy : -109.3915488271671137 Iter. 4: Coupled cluster CC2 energy : -109.3914774413993172 Iter. 5: Coupled cluster CC2 energy : -109.3914744525494882 Iter. 6: Coupled cluster CC2 energy : -109.3914766977095212 Iter. 7: Coupled cluster CC2 energy : -109.3914766580330564 Iter. 8: Coupled cluster CC2 energy : -109.3914766104661140 Iter. 9: Coupled cluster CC2 energy : -109.3914766057696966 CC2 energy converged to within 0.10D-07 is -109.391476605770 Final 2-norm of the CC vector function: 4.93036987D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total MP2 energy: -109.3856317591 Total CC2 energy: -109.3914766058 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5883373475 16.0094736071 2 0.6830032799 18.5854646670 3 0.7046509887 19.1745287877 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.803139258298486 @@ 1 2 -108.708473325834419 @@ 1 3 -108.686825617059071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6272 % Double Excitation Contribution : 5.3728 % ||T1||/||T2|| : 4.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.957283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049324 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095839 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.046642 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095839 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.046642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0211 % Double Excitation Contribution : 3.9789 % ||T1||/||T2|| : 4.9125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.776830 | | 2 2 | 1 1 | 55 | | -0.331462 | | 3 3 | 1 1 | 70 | | -0.331462 | | 5 5 | 1 1 | 85 | | 0.346780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050562 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.041086 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066524 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2715 % Double Excitation Contribution : 2.7285 % ||T1||/||T2|| : 5.9708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.694139 | | 3 3 | 1 1 | 70 | | 0.694139 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.041687 | | 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.041687 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.038028 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.038028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033036 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5490043988 14.9391696286 2 0.6624858377 18.0271566629 3 0.6841692914 18.6171934528 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.842472206975103 @@ 1 2 -108.728990768084216 @@ 1 3 -108.707307314375768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4343 % Double Excitation Contribution (+/-): 0.5395 % / 1.0261 % ||T1||/||T2|| : 7.9291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.964067 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.032212 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.032212 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043928 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.3972 % / 0.9073 % ||T1||/||T2|| : 8.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.805544 | | 5 5 | 1 1 | 85 | | -0.533023 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030664 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9166 % Double Excitation Contribution (+/-): 0.3978 % / 0.6856 % ||T1||/||T2|| : 9.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.305116 | | 2 2 | 1 1 | 55 | | 0.645931 | | 3 3 | 1 1 | 70 | | 0.645931 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020817 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5264767854 14.3261620857 2 0.6322152042 17.2034508251 3 0.6478756438 17.6295930642 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.864999820348189 @@ 2 2 -108.759261401562426 @@ 2 3 -108.743600961950648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2582 % Double Excitation Contribution : 6.7418 % ||T1||/||T2|| : 3.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.941629 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.108820 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.136971 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193141 Printed all double excitations greater than 0.051930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1946 % Double Excitation Contribution : 4.8054 % ||T1||/||T2|| : 4.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.324548 | | 2 1 | 1 2 | 16 | | 0.914280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086128 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5555 % Double Excitation Contribution : 3.4445 % ||T1||/||T2|| : 5.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.923370 | | 2 1 | 1 2 | 16 | | -0.304035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064920 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037119 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4322904776 11.7632222772 2 0.6142849714 16.7155443721 3 0.6437358756 17.5169442404 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.959186128136636 @@ 2 2 -108.777191634335352 @@ 2 3 -108.747740730179146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5676 % Double Excitation Contribution (+/-): 0.3697 % / 1.0628 % ||T1||/||T2|| : 8.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.955764 | | 6 5 | 2 1 | 67 | | 0.247460 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.035175 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048310 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6394 % Double Excitation Contribution (+/-): 0.4554 % / 0.9052 % ||T1||/||T2|| : 8.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.630003 | | 2 1 | 1 2 | 16 | | 0.748802 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032714 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.025064 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.034687 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.3752 % / 0.9985 % ||T1||/||T2|| : 8.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.741545 | | 2 1 | 1 2 | 16 | | -0.639551 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029864 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5264767854 14.3261620857 2 0.6322152042 17.2034508251 3 0.6478756438 17.6295930642 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.864999820348203 @@ 3 2 -108.759261401562625 @@ 3 3 -108.743600961950648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2582 % Double Excitation Contribution : 6.7418 % ||T1||/||T2|| : 3.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.941629 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.136971 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055220 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.108820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193141 Printed all double excitations greater than 0.051930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1946 % Double Excitation Contribution : 4.8054 % ||T1||/||T2|| : 4.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.324548 | | 3 1 | 1 2 | 16 | | 0.914280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084623 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5555 % Double Excitation Contribution : 3.4445 % ||T1||/||T2|| : 5.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.923370 | | 3 1 | 1 2 | 16 | | -0.304035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048478 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037119 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4322904776 11.7632222772 2 0.6142849714 16.7155443721 3 0.6437358756 17.5169442404 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.959186128136650 @@ 3 2 -108.777191634335452 @@ 3 3 -108.747740730179231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5676 % Double Excitation Contribution (+/-): 0.3697 % / 1.0628 % ||T1||/||T2|| : 8.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.955764 | | 7 5 | 2 1 | 67 | | 0.247460 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035247 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048310 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.035175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6394 % Double Excitation Contribution (+/-): 0.4554 % / 0.9052 % ||T1||/||T2|| : 8.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.630003 | | 3 1 | 1 2 | 16 | | 0.748802 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032714 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.025064 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035843 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.034687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.3752 % / 0.9985 % ||T1||/||T2|| : 8.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.741545 | | 3 1 | 1 2 | 16 | | -0.639551 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028209 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7046511475 19.1745331096 2 0.7095887685 19.3088926097 3 0.9713353134 26.4313784106 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.686825458234765 @@ 4 2 -108.681887837308167 @@ 4 3 -108.420141292334691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.692635 | | 3 2 | 1 1 | 17 | | 0.692635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042462 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040736 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040736 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0203 % Double Excitation Contribution : 2.9797 % ||T1||/||T2|| : 5.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693309 | | 3 2 | 1 1 | 17 | | -0.693309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037820 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037820 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037820 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0928 % Double Excitation Contribution : 4.9072 % ||T1||/||T2|| : 4.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.973987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.045949 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.049629 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.085835 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.085835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6973765462 18.9765811387 2 0.7101902820 19.3252606245 3 0.9643397702 26.2410199964 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.694100059530612 @@ 4 2 -108.681286323812046 @@ 4 3 -108.427136835550343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1024 % Double Excitation Contribution (+/-): 0.2253 % / 0.6722 % ||T1||/||T2|| : 10.5077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.699682 | | 3 2 | 1 1 | 17 | | 0.699682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003936 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003936 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006154 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.003791 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004803 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006686 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.004725 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.003962 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004842 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009706 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004965 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008770 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004803 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006686 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.003962 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004725 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006154 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.003791 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004510 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007794 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009057 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007794 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004510 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006658 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009881 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004842 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009706 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008770 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004965 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006658 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009881 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004055 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.003898 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005163 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006731 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004428 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017321 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005246 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008477 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016450 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010640 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009047 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008957 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013134 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009133 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009982 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007588 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008772 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008874 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011887 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004306 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004723 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004509 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.008077 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004662 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004146 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004055 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.003898 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005163 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006731 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004428 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016450 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009047 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008957 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013134 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009133 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009982 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017321 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005246 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008477 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007588 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008772 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008874 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011887 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004306 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004723 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004509 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.008077 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004662 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004146 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010640 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004882 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008934 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004232 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004882 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008934 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004232 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.003823 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008376 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.003916 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013236 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005328 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004885 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004339 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010852 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004625 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004022 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010852 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004625 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004022 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.003823 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.003916 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.008376 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.013236 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005328 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004885 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.003790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0086 % Double Excitation Contribution (+/-): 0.2353 % / 0.7561 % ||T1||/||T2|| : 9.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.700431 | | 3 2 | 1 1 | 17 | | -0.700431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019993 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.4596 % / 1.0838 % ||T1||/||T2|| : 7.9871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.988858 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.031907 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.031907 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.042851 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.042851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4293854794 11.6841732537 2 0.5842579299 15.8984670078 3 0.6072137603 16.5231269278 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.962091126384095 @@ 5 2 -108.807218675884457 @@ 5 3 -108.784262845517233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7480 % Double Excitation Contribution : 2.2520 % ||T1||/||T2|| : 6.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.679354 | | 7 3 | 1 1 | 73 | | -0.679354 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.032587 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.032587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3467 % Double Excitation Contribution : 3.6533 % ||T1||/||T2|| : 5.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.326077 | | 5 1 | 1 2 | 29 | | 0.602050 | | 6 2 | 1 1 | 57 | | 0.485584 | | 7 3 | 1 1 | 73 | | 0.485584 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.040351 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.042345 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.042345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8153 % Double Excitation Contribution : 5.1847 % ||T1||/||T2|| : 4.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.319833 | | 5 1 | 1 2 | 29 | | 0.710731 | | 6 2 | 1 1 | 57 | | -0.392454 | | 7 3 | 1 1 | 73 | | -0.392454 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083235 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.049296 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.049296 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045540 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3333398397 9.0706384518 2 0.3736918029 10.1686712236 3 0.5781122816 15.7312354120 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.058136766025939 @@ 5 2 -109.017784802914932 @@ 5 3 -108.813364324138448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5040 % Double Excitation Contribution (+/-): 0.1553 % / 0.3408 % ||T1||/||T2|| : 14.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.668690 | | 6 2 | 2 1 | 58 | | 0.210499 | | 7 3 | 1 1 | 73 | | 0.668690 | | 7 3 | 2 1 | 74 | | 0.210499 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.002865 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003266 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.002865 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003266 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010485 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002884 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007129 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008558 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003259 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006467 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003062 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002899 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003865 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003157 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002936 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004991 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003296 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002829 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.002960 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003157 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.002936 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003296 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004991 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002829 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008558 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008554 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003259 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003125 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006467 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006141 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002899 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005448 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003589 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003233 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002824 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003129 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005618 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010485 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.002884 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007129 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.002960 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003062 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003865 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003131 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.002993 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003131 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.002993 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003017 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003260 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003106 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003568 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005374 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003145 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005374 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003145 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007398 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004515 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003315 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007398 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004515 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003315 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004155 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003239 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003830 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003762 | | 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002833 | | 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002898 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004338 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006927 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003015 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007293 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005209 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007293 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005209 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006241 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003649 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.002956 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003118 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003017 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003260 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003106 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003568 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007398 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004515 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003145 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005374 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003145 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003315 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007398 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004515 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003315 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004155 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003239 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005374 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007293 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005209 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003762 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006241 | | 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002833 | | 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002898 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003649 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.002956 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004338 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006927 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003015 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007293 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005209 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003830 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003118 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008554 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003125 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005618 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006141 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005448 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003589 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003233 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002824 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.002817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.1280 % / 0.3971 % ||T1||/||T2|| : 13.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675365 | | 7 3 | 1 1 | 73 | | -0.675365 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003102 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003189 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003102 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003189 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010832 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002992 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007308 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010331 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003329 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006567 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003889 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007338 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003141 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006282 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003021 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003569 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004186 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003726 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003333 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003845 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003249 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002979 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003161 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004482 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003740 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002939 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003180 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003249 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.002979 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003740 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003161 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004482 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.002939 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007758 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004490 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010331 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006742 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003329 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007338 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003451 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003141 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006282 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003021 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004186 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003726 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003333 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003845 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006567 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010832 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.002992 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007308 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003180 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003889 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003569 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003082 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003339 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003147 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003627 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005085 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003099 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007380 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004613 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003309 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003956 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003270 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004315 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003410 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004506 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003947 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004133 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004529 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007526 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003245 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.002978 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006974 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005088 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003066 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003098 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003082 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003339 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003147 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003627 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003956 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003270 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003099 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007380 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004613 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003309 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004315 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003410 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003066 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003947 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004133 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.002978 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004529 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007526 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003245 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006974 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005088 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004506 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003098 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003972 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003617 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.002905 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.002913 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003937 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003588 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003769 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002900 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003972 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003617 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.002905 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.002913 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007758 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004490 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006742 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003937 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003451 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003588 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003769 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.5161 % / 1.0550 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.956093 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043214 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043214 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.029928 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.029928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3705925842 10.0843371934 2 0.6867962841 18.6886775606 3 0.7430560864 20.2195846567 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.020884021591257 @@ 6 2 -108.704680321671106 @@ 6 3 -108.648420519366297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3915 % Double Excitation Contribution : 4.6085 % ||T1||/||T2|| : 4.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.948691 | | 6 1 | 2 2 | 18 | | 0.214120 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105149 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.083880 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4751 % Double Excitation Contribution : 3.5249 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.972916 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039690 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054518 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053257 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.037954 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046895 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8801 % Double Excitation Contribution : 6.1199 % ||T1||/||T2|| : 3.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.954465 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.104701 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.105574 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.055408 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193783 Printed all double excitations greater than 0.049477 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3230665717 8.7910886080 2 0.6765702160 18.4104120927 3 0.7370193676 20.0553171808 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.068410034067142 @@ 6 2 -108.714906389767378 @@ 6 3 -108.654457238212188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8517 % Double Excitation Contribution (+/-): 0.3347 % / 0.8136 % ||T1||/||T2|| : 9.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.960043 | | 6 1 | 2 2 | 18 | | 0.245806 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029644 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040471 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.3481 % / 0.7990 % ||T1||/||T2|| : 9.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960163 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026474 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022776 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029325 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1551 % Double Excitation Contribution (+/-): 0.5099 % / 1.3349 % ||T1||/||T2|| : 7.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.924310 | | 6 1 | 2 2 | 18 | | -0.271851 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038741 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.046789 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.034612 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.048178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027165 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3705925842 10.0843371934 2 0.6867962841 18.6886775606 3 0.7430560864 20.2195846567 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.020884021591272 @@ 7 2 -108.704680321671091 @@ 7 3 -108.648420519366510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3915 % Double Excitation Contribution : 4.6085 % ||T1||/||T2|| : 4.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.948691 | | 7 1 | 2 2 | 18 | | 0.214120 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.083880 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105149 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4751 % Double Excitation Contribution : 3.5249 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.972916 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039690 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.037954 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046895 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054518 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061578 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8801 % Double Excitation Contribution : 6.1199 % ||T1||/||T2|| : 3.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.954465 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.055408 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.105574 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.104701 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193783 Printed all double excitations greater than 0.049477 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3230665717 8.7910886080 2 0.6765702160 18.4104120927 3 0.7370193676 20.0553171808 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.068410034067156 @@ 7 2 -108.714906389767350 @@ 7 3 -108.654457238212345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8517 % Double Excitation Contribution (+/-): 0.3347 % / 0.8136 % ||T1||/||T2|| : 9.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.960043 | | 7 1 | 2 2 | 18 | | 0.245806 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029518 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040471 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.3481 % / 0.7990 % ||T1||/||T2|| : 9.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960163 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022776 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024845 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026474 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1551 % Double Excitation Contribution (+/-): 0.5099 % / 1.3349 % ||T1||/||T2|| : 7.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.924310 | | 7 1 | 2 2 | 18 | | -0.271851 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.034612 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.048178 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038741 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.046789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027165 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4103560613 11.1663564476 2 0.4293854753 11.6841731424 3 0.8628379633 23.4790153305 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.981120544446213 @@ 8 2 -108.962091130475457 @@ 8 3 -108.528638642463577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0832 % Double Excitation Contribution : 1.9168 % ||T1||/||T2|| : 7.1533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.676536 | | 7 2 | 1 1 | 17 | | -0.676536 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006414 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006414 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006340 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006340 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007353 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.005851 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.005990 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.011693 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013055 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010361 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007966 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008055 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007003 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007500 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007691 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006074 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007209 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.017657 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.010809 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007966 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009806 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007703 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.005850 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008385 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006056 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007691 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.011693 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013055 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010361 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007966 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008055 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007703 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.005850 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007003 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007500 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007690 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006074 | | 5 2 1 3 | 27 11 2 1 | 55 42 | 4770 | -0.005547 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008386 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006056 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007691 | | 6 2 2 3 | 14 11 1 1 | 70 42 | 4785 | 0.005547 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007353 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.005851 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.005990 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007209 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.017657 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010809 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007966 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009806 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006312 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006827 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006545 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007467 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015691 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.009449 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006436 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011415 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006435 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006841 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015691 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.009449 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006841 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009015 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007223 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005860 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011415 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008256 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008256 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.015275 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015275 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010561 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010561 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006428 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006312 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006827 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006545 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007467 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011415 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006436 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011415 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006435 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015691 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.009449 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006841 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015691 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009449 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006841 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009015 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007223 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005860 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015275 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008256 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008256 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.015275 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010561 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010561 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006428 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007353 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.005851 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007966 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006910 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008431 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006550 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006480 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010135 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006480 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005821 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007996 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.005990 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.005664 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007966 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008084 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007703 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009480 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006239 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007664 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.005850 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012915 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.011152 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008752 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005601 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007353 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.005851 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007966 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012916 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.011152 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006480 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008752 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006480 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007996 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.005990 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.005664 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007966 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006910 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008084 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007703 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009480 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006239 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007664 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.005850 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008431 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006550 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010134 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005821 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.005538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7481 % Double Excitation Contribution : 2.2519 % ||T1||/||T2|| : 6.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.679355 | | 7 2 | 1 1 | 17 | | 0.679353 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032587 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1965 % Double Excitation Contribution : 3.8035 % ||T1||/||T2|| : 5.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.671916 | | 7 2 | 2 1 | 18 | | 0.671648 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.032503 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010237 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009001 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.038581 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012246 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007958 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.007947 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032509 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010242 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.008997 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007953 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038571 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012241 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007955 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011550 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012570 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015108 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012966 | | 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009183 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | -0.009956 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015301 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.013702 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.017208 | | 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.015246 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.017927 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.008058 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011286 | | 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.009104 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012963 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015099 | | 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009177 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | -0.009956 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015310 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.013702 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011547 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.017203 | | 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.015245 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.012564 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008063 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.011292 | | 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.009108 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017931 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014930 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.038326 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.016909 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011611 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.027468 | | 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008935 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.011000 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.026599 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.020203 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016049 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.023714 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008729 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013857 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019234 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.019874 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.014652 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020537 | | 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | -0.015498 | | 6 1 3 1 | 1 7 1 2 | 33 34 | 21537 | -0.007807 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034958 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.031516 | | 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011651 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016914 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034981 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014935 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011001 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.031534 | | 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011656 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011612 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026615 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.020212 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016055 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.023722 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008734 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013863 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019243 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.019887 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.014655 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020551 | | 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.015503 | | 6 2 3 2 | 1 12 1 1 | 33 66 | 23329 | -0.007810 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.038343 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.027485 | | 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.007801 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3736915125 10.1686633229 2 0.4096594429 11.1474004957 3 0.8540874210 23.2409009607 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.017785093259803 @@ 8 2 -108.981817162881882 @@ 8 3 -108.537389184806784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.1280 % / 0.3971 % ||T1||/||T2|| : 13.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.675370 | | 7 2 | 1 1 | 17 | | 0.675360 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003102 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003103 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003189 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003189 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003249 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004901 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006060 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004942 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003608 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004015 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003357 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003949 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.002921 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005908 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007262 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005697 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004416 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.002947 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.002964 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003185 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004901 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006061 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004942 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003608 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004015 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003451 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003356 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003949 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.002921 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.002948 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.002964 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003185 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003249 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007756 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005907 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004489 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007261 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006743 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005696 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004416 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003082 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003339 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003148 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003627 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007381 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004613 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.003099 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003309 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003957 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003270 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004315 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003411 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005084 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004506 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003947 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004133 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003066 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004529 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007526 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003245 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003588 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002978 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006974 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005088 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003098 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003082 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003339 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003148 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003627 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005084 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.003099 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.003956 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003270 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007381 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004613 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003309 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004315 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003411 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006974 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003947 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004133 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002978 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004529 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007526 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003245 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003066 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003588 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005088 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004506 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003098 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003973 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003618 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.002980 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.002905 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003839 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003146 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004744 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003093 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003739 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.002913 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003937 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003889 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003769 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003161 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004483 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002940 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003570 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002900 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007013 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004193 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.002971 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003973 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003618 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.002980 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.002905 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006743 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003937 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007013 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004193 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003093 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.002970 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003738 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.002913 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003889 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003769 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003161 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004482 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002940 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003569 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002900 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007756 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003838 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004489 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003147 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004743 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3036 % Double Excitation Contribution (+/-): 0.1592 % / 0.5372 % ||T1||/||T2|| : 11.9412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680657 | | 7 2 | 1 1 | 17 | | -0.680623 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004193 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003698 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007627 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004701 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004123 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005306 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003452 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004633 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006867 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007819 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005960 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004871 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003807 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003874 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003368 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007627 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004702 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004122 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003807 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003874 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005307 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.004044 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003452 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004633 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003368 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004193 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003698 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007866 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.006873 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.005586 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007820 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007359 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005959 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004871 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003434 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003756 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004166 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003403 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004865 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004165 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003403 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015956 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004902 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009067 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.013560 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005657 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004801 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004567 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003996 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005638 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004574 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007715 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003807 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003571 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005638 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003433 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003755 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004865 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004165 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003403 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015955 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004901 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004165 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003403 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.013560 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005657 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004800 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003996 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003571 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005638 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004574 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007715 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003807 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005638 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004563 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004193 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003698 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004547 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006179 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004019 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003491 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004016 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003410 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004063 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003874 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003407 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004766 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003851 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007473 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004354 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004193 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003699 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007360 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003410 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007473 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004354 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004020 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004017 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004062 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003874 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003407 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004766 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003852 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007862 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005586 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004547 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006179 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.004044 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.003338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.3042 % / 0.8816 % ||T1||/||T2|| : 9.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.671534 | | 7 2 | 2 1 | 18 | | 0.671492 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.012894 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006884 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.015879 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004781 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006426 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.012895 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018428 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006883 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009220 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006426 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.015878 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004781 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | -0.004390 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006332 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004523 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005864 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009650 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005880 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009667 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005274 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006231 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005275 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010222 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007111 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009432 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005969 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005798 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005284 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005878 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009650 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009667 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006232 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006331 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004523 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010221 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005865 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006275 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006076 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005971 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005799 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005285 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007112 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009432 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006704 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016596 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007682 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005497 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006721 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014635 | | 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004415 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006456 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007198 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013358 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007227 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010525 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006448 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008302 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.012132 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004360 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007295 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009790 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009968 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008179 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010139 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007319 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007552 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010563 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007913 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015145 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016553 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005767 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007682 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | 0.004390 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015144 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006704 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005498 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009222 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006457 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016554 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005768 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006723 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007196 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.013355 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007228 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010527 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006448 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008303 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012134 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004361 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007295 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009791 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009970 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008179 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010139 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007321 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007554 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010564 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007914 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016596 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018430 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014637 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.004356 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3914766057696966 Iter. 1: Coupled cluster CCSD energy : -109.3717351091632253 Iter. 2: Coupled cluster CCSD energy : -109.3804634373350240 Iter. 3: Coupled cluster CCSD energy : -109.3821081212904005 Iter. 4: Coupled cluster CCSD energy : -109.3825363673472140 Iter. 5: Coupled cluster CCSD energy : -109.3825962162955392 Iter. 6: Coupled cluster CCSD energy : -109.3826089407920534 Iter. 7: Coupled cluster CCSD energy : -109.3826114342166136 Iter. 8: Coupled cluster CCSD energy : -109.3826116959053394 Iter. 9: Coupled cluster CCSD energy : -109.3826116470578995 Iter. 10: Coupled cluster CCSD energy : -109.3826116625587872 Iter. 11: Coupled cluster CCSD energy : -109.3826116610142236 CCSD energy converged to within 0.10D-07 is -109.382611661014 Final 2-norm of the CC vector function: 1.56959505D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total RSTAR energy: -109.3914766058 Total CCSD energy: -109.3826116610 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5948874942 16.1877121676 2 0.6797777287 18.4976929518 3 0.6919424775 18.8287126067 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.787724166770673 @@ 1 2 -108.702833932359184 @@ 1 3 -108.690669183505165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0067 % Double Excitation Contribution : 5.9933 % ||T1||/||T2|| : 3.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.055453 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.049492 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.049492 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089060 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1694 % Double Excitation Contribution : 5.8306 % ||T1||/||T2|| : 4.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.690351 | | 2 2 | 1 1 | 55 | | -0.364316 | | 3 3 | 1 1 | 70 | | -0.364316 | | 5 5 | 1 1 | 85 | | 0.430693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050925 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056084 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7619 % Double Excitation Contribution : 4.2381 % ||T1||/||T2|| : 4.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.688320 | | 3 3 | 1 1 | 70 | | 0.688320 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.060196 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.060196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041174 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5529723975 15.0471443653 2 0.6623092962 18.0223527244 3 0.6756119032 18.3843350736 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829639263535000 @@ 1 2 -108.720302364827077 @@ 1 3 -108.706999757860032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5058 % Double Excitation Contribution (+/-): 0.3620 % / 1.1322 % ||T1||/||T2|| : 8.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955507 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042093 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4848 % Double Excitation Contribution (+/-): 0.2766 % / 1.2386 % ||T1||/||T2|| : 8.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.777591 | | 5 5 | 1 1 | 85 | | -0.536005 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030485 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8617 % Double Excitation Contribution (+/-): 0.3218 % / 0.8165 % ||T1||/||T2|| : 9.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.270270 | | 2 2 | 1 1 | 55 | | 0.660760 | | 3 3 | 1 1 | 70 | | 0.660760 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021338 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5152412288 14.0204270364 2 0.6342856740 17.2597911754 3 0.6419007600 17.4670082042 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.867370432261836 @@ 2 2 -108.748325986965156 @@ 2 3 -108.740710901044565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9903 % Double Excitation Contribution : 12.0097 % ||T1||/||T2|| : 2.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.911799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.123430 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.218512 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.072366 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.093156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.187606 Printed all double excitations greater than 0.069310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5641 % Double Excitation Contribution : 4.4359 % ||T1||/||T2|| : 4.6415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.777797 | | 2 1 | 1 2 | 16 | | 0.577031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 | | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.054105 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049587 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.045511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7830 % Double Excitation Contribution : 5.2170 % ||T1||/||T2|| : 4.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.642109 | | 2 1 | 1 2 | 16 | | -0.719258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 | | 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.050637 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.065788 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.067198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4273156046 11.6278490946 2 0.6127365133 16.6734086836 3 0.6382761218 17.3683767830 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.955296056452880 @@ 2 2 -108.769875147686534 @@ 2 3 -108.744335539189422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1884 % Double Excitation Contribution (+/-): 0.2400 % / 1.5716 % ||T1||/||T2|| : 7.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.951783 | | 6 5 | 2 1 | 67 | | 0.253559 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.029662 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.064240 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.027098 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035637 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.031733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7856 % Double Excitation Contribution (+/-): 0.2971 % / 0.9173 % ||T1||/||T2|| : 9.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.785412 | | 2 1 | 1 2 | 16 | | 0.576565 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022255 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.024509 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1313 % Double Excitation Contribution (+/-): 0.2902 % / 1.5785 % ||T1||/||T2|| : 7.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.559362 | | 2 1 | 1 2 | 16 | | -0.803168 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.030540 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.036508 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.033867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027340 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5152412288 14.0204270364 2 0.6342856740 17.2597911754 3 0.6419007600 17.4670082042 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.867370432261822 @@ 3 2 -108.748325986965114 @@ 3 3 -108.740710901044523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9903 % Double Excitation Contribution : 12.0097 % ||T1||/||T2|| : 2.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.911799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.218512 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.072366 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.123430 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.093156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.187606 Printed all double excitations greater than 0.069310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5641 % Double Excitation Contribution : 4.4359 % ||T1||/||T2|| : 4.6415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.777797 | | 3 1 | 1 2 | 16 | | 0.577031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.054105 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.045511 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7830 % Double Excitation Contribution : 5.2170 % ||T1||/||T2|| : 4.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.642109 | | 3 1 | 1 2 | 16 | | -0.719258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 | | 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.050637 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.067198 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.065788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4273156046 11.6278490946 2 0.6127365133 16.6734086836 3 0.6382761218 17.3683767830 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.955296056452866 @@ 3 2 -108.769875147686491 @@ 3 3 -108.744335539189365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1884 % Double Excitation Contribution (+/-): 0.2400 % / 1.5716 % ||T1||/||T2|| : 7.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.951783 | | 7 5 | 2 1 | 67 | | 0.253559 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035637 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.064240 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.027098 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.029662 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7856 % Double Excitation Contribution (+/-): 0.2971 % / 0.9173 % ||T1||/||T2|| : 9.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.785412 | | 3 1 | 1 2 | 16 | | 0.576565 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022255 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027846 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.024509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1313 % Double Excitation Contribution (+/-): 0.2902 % / 1.5785 % ||T1||/||T2|| : 7.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.559362 | | 3 1 | 1 2 | 16 | | -0.803168 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.030540 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.033867 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.036508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027340 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6919424877 18.8287128849 2 0.6976053189 18.9828063601 3 0.8523106377 23.1925522279 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.690669173282657 @@ 4 2 -108.685006342092208 @@ 4 3 -108.530301023342986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1271 % Double Excitation Contribution : 4.8729 % ||T1||/||T2|| : 4.4183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686035 | | 3 2 | 1 1 | 17 | | 0.686035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011459 | | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.009074 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009909 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009909 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009074 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013099 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010155 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.010433 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009262 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011520 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.008924 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.022924 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.013101 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027097 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.013055 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011520 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.008924 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010433 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013099 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009262 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010155 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015316 | | 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.018731 | | 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.010478 | | 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.010478 | | 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011440 | | 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010872 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015316 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027711 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022924 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027097 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013101 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.013055 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.027711 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010492 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040156 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012145 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.014891 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039127 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.017507 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.030067 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018999 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.018871 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.026543 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.009636 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018806 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009105 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.010492 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039127 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017507 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030067 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018999 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040156 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012145 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014891 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018871 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026543 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009636 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018806 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009105 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.013627 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009725 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014063 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029722 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014174 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013627 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009725 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010208 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.014063 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029722 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.014174 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010208 | | 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.010127 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009911 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009911 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.037814 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.025657 | | 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.010180 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041144 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019528 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.014712 | | 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | -0.008849 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.012095 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.028544 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021231 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.031949 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016503 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.011191 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.028544 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.021231 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.031949 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016503 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011191 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.037814 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.025657 | | 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.010180 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041144 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019528 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.014712 | | 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008849 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.012095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.008830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6879 % Double Excitation Contribution : 4.3121 % ||T1||/||T2|| : 4.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.688211 | | 3 2 | 1 1 | 17 | | -0.688211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009236 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010439 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010439 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009236 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013740 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010295 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.009437 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.009707 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013740 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010295 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009707 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.024498 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013609 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029236 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.012850 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013740 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009707 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010295 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.009437 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013740 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009707 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010295 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015812 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015812 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015812 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015812 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.028120 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.024498 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029236 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013609 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.012850 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.028120 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009666 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035845 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012266 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.014238 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035845 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017244 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.029225 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019503 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018898 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.026516 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009328 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.018997 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009056 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009666 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035845 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017244 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.029225 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019503 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035845 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012266 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014238 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018898 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026516 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009328 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018997 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009056 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.012983 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009541 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014916 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009157 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031531 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014152 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012983 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009541 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010241 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014916 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009157 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031531 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.014152 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010241 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010654 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010654 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.025190 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.015231 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.033213 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014722 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011904 | | 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008818 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010043 | | 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008819 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009687 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.025190 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.017730 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.030714 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014722 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.011093 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010043 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.025190 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.017730 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.030714 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014722 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011093 | | 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008819 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.025190 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.015231 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.033213 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014722 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011904 | | 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008818 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.008306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4519 % Double Excitation Contribution : 94.5481 % ||T1||/||T2|| : 0.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.227976 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.389942 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.820676 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.204351 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.204351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.046699 Printed all double excitations greater than 0.194472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6858138685 18.6619446724 2 0.6975739469 18.9819526839 3 0.8354490394 22.7337247986 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.696797792510111 @@ 4 2 -108.685037714115325 @@ 4 3 -108.547162621626029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7736 % Double Excitation Contribution (+/-): 0.2156 % / 1.0108 % ||T1||/||T2|| : 8.9745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.698287 | | 3 2 | 1 1 | 17 | | 0.698287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004630 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005025 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005025 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004630 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005850 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006915 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005168 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004845 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004616 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011726 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006680 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013804 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006196 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006915 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004845 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005168 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005850 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008121 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008005 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008121 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009502 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014577 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004616 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011726 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013804 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006680 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006196 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009502 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014577 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005064 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006300 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016328 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006531 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007265 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016075 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.008828 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008645 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010055 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.015254 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008632 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009889 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007645 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.009671 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009361 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.013606 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004925 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004496 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.009608 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004824 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004635 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005064 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006300 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016075 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008645 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010055 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015254 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008632 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009889 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016328 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006531 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007265 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007645 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009671 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009361 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013606 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004925 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004496 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009608 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004824 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004635 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.008828 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.007399 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004876 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007467 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004561 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015454 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006967 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007399 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004876 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005858 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007467 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004561 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015454 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006967 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005858 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005202 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005202 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.018451 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007870 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.008840 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019358 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007666 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006771 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005842 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005589 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005414 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010838 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004556 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005842 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010838 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004556 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005589 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.018451 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008840 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007870 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019358 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007666 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006771 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.004430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.2314 % / 1.1842 % ||T1||/||T2|| : 8.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.698583 | | 3 2 | 1 1 | 17 | | -0.698583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005996 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005215 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005215 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006086 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006086 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005102 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012452 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.006931 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014510 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.006795 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006086 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006086 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009785 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005528 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005528 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005863 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006591 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005863 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010994 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014656 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005102 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012452 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014510 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006931 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006795 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010994 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014656 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005458 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006428 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018401 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006607 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007394 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017623 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010069 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008643 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010014 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.015531 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008388 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009728 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007566 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009644 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009243 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.013654 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004949 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009678 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004796 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005458 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006428 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017623 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008643 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010014 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015531 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008388 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009728 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018401 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006607 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007394 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007566 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009644 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009243 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013654 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004949 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009678 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004796 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010069 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007110 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004916 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007277 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015701 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.007389 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007110 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004916 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005924 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007277 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015701 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007389 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005924 | | 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005487 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005238 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005238 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.023251 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009373 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.013732 | | 8 5 1 1 | 3 7 2 2 | 11 35 | (-) 21413 | 0.005349 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.022157 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009599 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007854 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005071 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006328 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010923 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005158 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005071 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010923 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005158 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.023251 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.013732 | | 6 6 3 2 | 11 11 1 1 | 43 67 | (-) 23237 | -0.005349 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.009373 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.022157 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009599 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007854 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0819 % Double Excitation Contribution (+/-): 0.1235 % / 98.7946 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.064114 | | 3 2 | 1 1 | 17 | | 0.064114 | | 4 1 | 1 2 | 9 | | 0.035251 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.464478 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.432160 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.432160 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.020803 Printed all double excitations greater than 0.198915 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4154138172 11.3039849865 2 0.5830130189 15.8645912578 3 0.6169212944 16.7872823694 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.967197843795788 @@ 5 2 -108.799598642074699 @@ 5 3 -108.765690366607771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4691 % Double Excitation Contribution : 3.5309 % ||T1||/||T2|| : 5.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673824 | | 7 3 | 1 1 | 73 | | -0.673824 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056601 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5429 % Double Excitation Contribution : 4.4571 % ||T1||/||T2|| : 4.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.386471 | | 5 1 | 1 2 | 29 | | 0.487331 | | 6 2 | 1 1 | 57 | | 0.519510 | | 7 3 | 1 1 | 73 | | 0.519510 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.045000 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.045000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3443 % Double Excitation Contribution : 5.6557 % ||T1||/||T2|| : 4.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.224893 | | 5 1 | 1 2 | 29 | | 0.802532 | | 6 2 | 1 1 | 57 | | -0.321637 | | 7 3 | 1 1 | 73 | | -0.321637 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053663 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080413 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047563 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165534229 8.6138568137 2 0.3609325835 9.8214752045 3 0.5826288648 15.8541378917 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.066058238108994 @@ 5 2 -109.021679077477842 @@ 5 3 -108.799982796219552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4120 % Double Excitation Contribution (+/-): 0.1524 % / 0.4355 % ||T1||/||T2|| : 13.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.667518 | | 6 2 | 2 1 | 58 | | 0.213207 | | 7 3 | 1 1 | 73 | | 0.667518 | | 7 3 | 2 1 | 74 | | 0.213207 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003322 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003322 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009464 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005484 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006748 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004699 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003611 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004407 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003225 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005791 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003163 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003241 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003163 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003225 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005791 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003241 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006748 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008901 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003476 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004699 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.005671 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005332 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003525 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003190 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005656 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009464 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005484 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003611 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004407 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003181 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003244 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003181 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003244 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003648 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003475 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004042 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003337 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007544 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003205 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004060 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007544 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004060 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008672 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005198 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003808 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008672 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005198 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003808 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003337 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004828 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004137 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003869 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003296 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003763 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006987 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003862 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003796 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003618 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009723 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004361 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003372 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006241 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003372 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006241 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006171 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003599 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004013 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003648 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003475 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004042 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008672 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005198 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003337 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004060 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003296 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003763 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007544 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003205 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004060 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003808 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003337 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008672 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005198 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003808 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004828 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004137 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003869 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007544 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003372 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006241 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003796 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006171 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003599 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003618 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009723 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004361 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003372 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006241 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006987 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003862 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004013 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008901 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003476 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005656 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.005671 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005332 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003525 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3671 % Double Excitation Contribution (+/-): 0.1051 % / 0.5278 % ||T1||/||T2|| : 12.5300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.674186 | | 7 3 | 1 1 | 73 | | -0.674186 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003193 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003263 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003193 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003263 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009495 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005308 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011579 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004890 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007317 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004459 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007982 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003740 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006889 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004021 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004619 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003977 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003577 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003960 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003197 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003351 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005386 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003869 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003430 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003314 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003197 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003869 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003430 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003351 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005386 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003314 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004569 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003238 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011579 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004571 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004890 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007982 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003740 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006889 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004619 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003977 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003577 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003960 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007317 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009495 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005308 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004459 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004021 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003784 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003438 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004148 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003368 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007479 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003287 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004062 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008864 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005478 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003829 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004211 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003683 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004745 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004332 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004073 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003926 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003784 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007503 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004015 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003869 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004872 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003242 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003981 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010063 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004405 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009072 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003298 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006184 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003999 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003784 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003438 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004148 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004211 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003683 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003926 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007479 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003287 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004062 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003368 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008864 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005478 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003829 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004745 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004332 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003869 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004872 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003242 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003981 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010063 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004405 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009072 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003298 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006184 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007503 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004015 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003999 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004796 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003724 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004629 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004405 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005508 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003731 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005576 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004000 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004796 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003724 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004629 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004569 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004405 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003238 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004571 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005508 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003731 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005576 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5158 % Double Excitation Contribution (+/-): 0.2986 % / 1.1856 % ||T1||/||T2|| : 8.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.256332 | | 5 1 | 1 2 | 29 | | 0.933054 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038014 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024365 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3694257480 10.0525859657 2 0.6792607152 18.4836243008 3 0.7454281843 20.2841327233 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.013185913020237 @@ 6 2 -108.703350945785914 @@ 6 3 -108.637183476737420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2411 % Double Excitation Contribution : 5.7589 % ||T1||/||T2|| : 4.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.941668 | | 6 1 | 2 2 | 18 | | 0.218826 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131290 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.082667 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6434 % Double Excitation Contribution : 4.3566 % ||T1||/||T2|| : 4.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968117 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046564 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046173 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058276 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.042537 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044725 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043510 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3313 % Double Excitation Contribution : 7.6687 % ||T1||/||T2|| : 3.4699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.918286 | | 6 1 | 2 2 | 18 | | -0.261232 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.097610 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.104707 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.068266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055385 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3200099917 8.7079148362 2 0.6696232047 18.2213742984 3 0.7336031041 19.9623559238 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.062601669275608 @@ 6 2 -108.712988456335808 @@ 6 3 -108.649008556893577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7461 % Double Excitation Contribution (+/-): 0.2409 % / 1.0130 % ||T1||/||T2|| : 8.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.957284 | | 6 1 | 2 2 | 18 | | 0.252817 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028040 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046698 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.2770 % / 0.9998 % ||T1||/||T2|| : 8.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.965644 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023041 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024259 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6811 % Double Excitation Contribution (+/-): 0.2251 % / 2.0938 % ||T1||/||T2|| : 6.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.882873 | | 6 1 | 2 2 | 18 | | -0.386232 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.044184 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047671 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.050158 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.037459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030456 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3694257480 10.0525859657 2 0.6792607152 18.4836243008 3 0.7454281843 20.2841327233 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.013185913020223 @@ 7 2 -108.703350945785900 @@ 7 3 -108.637183476737349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2411 % Double Excitation Contribution : 5.7589 % ||T1||/||T2|| : 4.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.941668 | | 7 1 | 2 2 | 18 | | 0.218826 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.082667 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131290 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6434 % Double Excitation Contribution : 4.3566 % ||T1||/||T2|| : 4.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968117 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046564 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044725 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043510 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.042537 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046173 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052841 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3313 % Double Excitation Contribution : 7.6687 % ||T1||/||T2|| : 3.4699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.918286 | | 7 1 | 2 2 | 18 | | -0.261232 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.104707 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.097610 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.068266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055385 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3200099917 8.7079148362 2 0.6696232047 18.2213742984 3 0.7336031041 19.9623559238 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.062601669275594 @@ 7 2 -108.712988456335808 @@ 7 3 -108.649008556893520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7461 % Double Excitation Contribution (+/-): 0.2409 % / 1.0130 % ||T1||/||T2|| : 8.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.957284 | | 7 1 | 2 2 | 18 | | 0.252817 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025703 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046698 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.2770 % / 0.9998 % ||T1||/||T2|| : 8.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.965644 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024259 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023041 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6811 % Double Excitation Contribution (+/-): 0.2251 % / 2.0938 % ||T1||/||T2|| : 6.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.882873 | | 7 1 | 2 2 | 18 | | -0.386232 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047671 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.044184 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.037459 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030456 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3999285296 10.8826088750 2 0.4154140673 11.3039917928 3 0.8511925828 23.1621284077 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.982683131431159 @@ 8 2 -108.967197593665972 @@ 8 3 -108.531419078197956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4858 % Double Excitation Contribution : 2.5142 % ||T1||/||T2|| : 6.2268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.673742 | | 7 2 | 1 1 | 17 | | -0.673742 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006370 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006370 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009533 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007485 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009531 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014987 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011736 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010517 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010789 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007408 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007636 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007660 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008136 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007697 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018323 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011249 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010789 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010070 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011271 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008077 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010803 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008223 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014987 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011736 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010517 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010789 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007408 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011271 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008077 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007636 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007660 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008136 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010803 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008223 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009533 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007485 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009531 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007697 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018323 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011249 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010789 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010070 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007770 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006649 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008240 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017566 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010812 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008114 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015266 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008114 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007460 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017566 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010812 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007460 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009022 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008835 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008269 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015266 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009732 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | 0.006461 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009732 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | -0.006461 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018847 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006778 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018847 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.006778 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012582 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012582 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007770 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006649 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008240 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015266 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008114 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015266 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008114 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017566 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010812 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007460 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017566 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010812 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007460 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009022 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008835 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008269 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018847 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.006778 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009732 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | -0.006461 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009732 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | -0.006461 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018847 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.006778 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012582 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012582 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009533 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007485 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010789 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010287 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009937 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008428 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012469 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008515 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006915 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008611 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009531 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.006997 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010789 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007625 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009197 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011271 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010818 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006782 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008122 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008077 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.008559 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016524 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009302 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009533 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007485 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010789 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007625 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.008559 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016524 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008515 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009302 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008428 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008611 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009531 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.006997 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010789 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010287 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009197 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011271 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010818 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006782 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008122 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008077 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009937 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012469 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.006343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4692 % Double Excitation Contribution : 3.5308 % ||T1||/||T2|| : 5.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.673818 | | 7 2 | 1 1 | 17 | | 0.673818 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056592 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9478 % Double Excitation Contribution : 6.0522 % ||T1||/||T2|| : 3.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.662143 | | 7 2 | 2 1 | 18 | | 0.661898 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.052872 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.052858 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.059435 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.050442 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.050458 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.059451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3609326580 9.8214772297 2 0.3943079051 10.7296639040 3 0.8425404408 22.9266916462 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.021679003052000 @@ 8 2 -108.988303755867349 @@ 8 3 -108.540071220244613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3671 % Double Excitation Contribution (+/-): 0.1051 % / 0.5278 % ||T1||/||T2|| : 12.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.674179 | | 7 2 | 1 1 | 17 | | 0.674179 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003192 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003192 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003263 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003263 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003197 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004312 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004253 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005042 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003280 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004239 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007283 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006987 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005945 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004209 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004312 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004253 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005042 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003280 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004239 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003197 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004572 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007283 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003237 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006987 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004570 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005945 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004209 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003783 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003438 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004147 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008865 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005478 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003369 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004062 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003928 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003780 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003287 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003829 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004210 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003682 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004745 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004331 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004075 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007477 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007500 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004014 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003869 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004873 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003242 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003981 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010063 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004406 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003730 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009072 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003298 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006184 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003998 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003783 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003438 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004147 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003287 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007477 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004062 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004210 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003682 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008865 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005478 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003829 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004745 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004331 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003369 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004075 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003928 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003780 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009072 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003298 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003869 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004873 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003242 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003981 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010063 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004406 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003730 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006184 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007500 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004014 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003998 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004094 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004797 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003724 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003732 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004461 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005825 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003989 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003391 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003868 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004630 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005508 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003544 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004457 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005577 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003352 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005387 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003314 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004021 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004000 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006611 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006035 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004094 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004797 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003724 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004570 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005508 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003544 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006611 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006035 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003989 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003868 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004630 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003732 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004457 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005577 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003352 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005387 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003314 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004021 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004000 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004572 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003237 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004461 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005825 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9894 % Double Excitation Contribution (+/-): 0.1297 % / 0.8809 % ||T1||/||T2|| : 9.8970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.678392 | | 7 2 | 1 1 | 17 | | -0.678392 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028533 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2701 % Double Excitation Contribution (+/-): 0.2434 % / 1.4866 % ||T1||/||T2|| : 7.5369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.667401 | | 7 2 | 2 1 | 18 | | 0.667384 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027088 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3826116610142236 Iter. 1: Coupled cluster CC3 energy : -109.4033817196699232 Iter. 2: Coupled cluster CC3 energy : -109.4018340898984434 Iter. 3: Coupled cluster CC3 energy : -109.4024292477130018 Iter. 4: Coupled cluster CC3 energy : -109.4024671343998989 Iter. 5: Coupled cluster CC3 energy : -109.4024715937517698 Iter. 6: Coupled cluster CC3 energy : -109.4024745756249359 Iter. 7: Coupled cluster CC3 energy : -109.4024760699691967 Iter. 8: Coupled cluster CC3 energy : -109.4024762117934415 Iter. 9: Coupled cluster CC3 energy : -109.4024762632296586 Iter. 10: Coupled cluster CC3 energy : -109.4024762752412272 Iter. 11: Coupled cluster CC3 energy : -109.4024762831418798 CC3 energy converged to within 0.10D-07 is -109.402476283142 Final 2-norm of the CC vector function: 6.76164472D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9946035315 Total RSTAR energy: -109.3826116610 Total CC3 energy: -109.4024762831 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.691942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5894758314 16.0404533313 2 0.6729100158 18.3108129789 3 0.6821573571 18.5624459362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.813000451721052 @@ 1 2 -108.729566267332302 @@ 1 3 -108.720318926022273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9340 % Double Excitation Contribution : 8.0660 % ||T1||/||T2|| : 3.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.940515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068999 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059412 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059412 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105228 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191764 Printed all double excitations greater than 0.056801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2006 % Double Excitation Contribution : 8.7994 % ||T1||/||T2|| : 3.2194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.657494 | | 2 2 | 1 1 | 55 | | -0.380349 | | 3 3 | 1 1 | 70 | | -0.380349 | | 5 5 | 1 1 | 85 | | 0.423415 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061660 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061660 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190998 Printed all double excitations greater than 0.059327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4663 % Double Excitation Contribution : 5.5337 % ||T1||/||T2|| : 4.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.683714 | | 3 3 | 1 1 | 70 | | 0.683714 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069787 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047048 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= 0.682157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589493 16.040915 2 0.672942 18.311672 3 0.682204 18.563728 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.720271795089218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9414 % Double Excitation Contribution : 8.0586 % ||T1||/||T2|| : 3.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.940556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068939 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059388 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059388 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105170 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191772 Printed all double excitations greater than 0.056776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2060 % Double Excitation Contribution : 8.7940 % ||T1||/||T2|| : 3.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.657510 | | 2 2 | 1 1 | 55 | | -0.380350 | | 3 3 | 1 1 | 70 | | -0.380350 | | 5 5 | 1 1 | 85 | | 0.423439 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061633 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061633 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4695 % Double Excitation Contribution : 5.5305 % ||T1||/||T2|| : 4.1330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.683726 | | 3 3 | 1 1 | 70 | | 0.683726 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069774 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194391 Printed all double excitations greater than 0.047034 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= 0.672942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589508 16.041337 2 0.672971 18.312461 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 -108.729505719357988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9504 % Double Excitation Contribution : 8.0496 % ||T1||/||T2|| : 3.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.940617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068869 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059350 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059350 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105100 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191782 Printed all double excitations greater than 0.056743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2295 % Double Excitation Contribution : 8.7705 % ||T1||/||T2|| : 3.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.657800 | | 2 2 | 1 1 | 55 | | -0.380177 | | 3 3 | 1 1 | 70 | | -0.380177 | | 5 5 | 1 1 | 85 | | 0.423557 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061627 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061627 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059230 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589633 16.044723 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589633 16.044723 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 -108.812843526579030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0286 % Double Excitation Contribution : 7.9714 % ||T1||/||T2|| : 3.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.941081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068310 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059008 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059008 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.104504 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.104504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056467 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.675612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5483732689 14.9219957104 2 0.6579080554 17.9025888704 3 0.6675294233 18.1643996079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.854103014247627 @@ 1 2 -108.744568227737872 @@ 1 3 -108.734946859878733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0668 % Double Excitation Contribution (+/-): 0.4703 % / 1.4629 % ||T1||/||T2|| : 7.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952811 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048916 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0572 % Double Excitation Contribution (+/-): 0.3699 % / 1.5729 % ||T1||/||T2|| : 7.1043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.742708 | | 2 2 | 1 1 | 55 | | -0.248218 | | 3 3 | 1 1 | 70 | | -0.248218 | | 5 5 | 1 1 | 85 | | -0.519820 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028447 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028447 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033209 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.4227 % / 1.0929 % ||T1||/||T2|| : 8.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.334328 | | 2 2 | 1 1 | 55 | | 0.642318 | | 3 3 | 1 1 | 70 | | 0.642318 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 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= 0.667529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548362 14.921676 2 0.657903 17.902464 3 0.667547 18.164868 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.734929631536062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0667 % Double Excitation Contribution (+/-): 0.4703 % / 1.4630 % ||T1||/||T2|| : 7.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952827 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048918 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0569 % Double Excitation Contribution (+/-): 0.3698 % / 1.5733 % ||T1||/||T2|| : 7.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.742985 | | 2 2 | 1 1 | 55 | | -0.247710 | | 3 3 | 1 1 | 70 | | -0.247710 | | 5 5 | 1 1 | 85 | | -0.519952 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028444 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028444 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033220 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4848 % Double Excitation Contribution (+/-): 0.4229 % / 1.0924 % ||T1||/||T2|| : 8.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.333649 | | 2 2 | 1 1 | 55 | | 0.642533 | | 3 3 | 1 1 | 70 | | 0.642533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024619 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= 0.657903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548395 14.922577 2 0.657941 17.903488 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.744535196101310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0693 % Double Excitation Contribution (+/-): 0.4696 % / 1.4611 % ||T1||/||T2|| : 7.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952849 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048878 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0596 % Double Excitation Contribution (+/-): 0.3692 % / 1.5712 % ||T1||/||T2|| : 7.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.742990 | | 2 2 | 1 1 | 55 | | -0.247692 | | 3 3 | 1 1 | 70 | | -0.247692 | | 5 5 | 1 1 | 85 | | -0.519976 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028417 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028417 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033201 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027860 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548553 14.926885 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548553 14.926891 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 -108.853923133361008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0882 % Double Excitation Contribution (+/-): 0.4648 % / 1.4470 % ||T1||/||T2|| : 7.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.953030 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048568 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027654 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.641901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5071781158 13.8010185720 2 0.6258627928 17.0305929181 3 0.6350187063 17.2797379988 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895298167337288 @@ 2 2 -108.776613490324564 @@ 2 3 -108.767457576800069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3153 % Double Excitation Contribution : 18.6847 % ||T1||/||T2|| : 2.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.875203 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160137 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285741 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088659 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.132037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180350 Printed all double excitations greater than 0.086451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9497 % Double Excitation Contribution : 5.0503 % ||T1||/||T2|| : 4.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.915965 | | 2 1 | 1 2 | 16 | | 0.299383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072665 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053546 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049563 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2727 % Double Excitation Contribution : 7.7273 % ||T1||/||T2|| : 3.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.296184 | | 2 1 | 1 2 | 16 | | -0.904377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 | | 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057500 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096493 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192117 Printed all double excitations greater than 0.055596 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= 0.635019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507204 13.801729 2 0.625894 17.031452 3 0.635035 17.280189 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.767441018760991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3323 % Double Excitation Contribution : 18.6677 % ||T1||/||T2|| : 2.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.875302 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160039 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285590 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088631 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180369 Printed all double excitations greater than 0.086412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9511 % Double Excitation Contribution : 5.0489 % ||T1||/||T2|| : 4.3366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.915653 | | 2 1 | 1 2 | 16 | | 0.300368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072613 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053503 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049547 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2792 % Double Excitation Contribution : 7.7208 % ||T1||/||T2|| : 3.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.297337 | | 2 1 | 1 2 | 16 | | -0.904037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 | | 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057504 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096422 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055573 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= 0.625894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507239 13.802678 2 0.625936 17.032583 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.776540364408177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3595 % Double Excitation Contribution : 18.6405 % ||T1||/||T2|| : 2.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.875456 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.159892 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285333 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088588 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.180399 Printed all double excitations greater than 0.086349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9549 % Double Excitation Contribution : 5.0451 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.915661 | | 2 1 | 1 2 | 16 | | 0.300404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072577 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053467 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049519 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507678 13.814622 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507677 13.814584 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 -108.894799654802810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6778 % Double Excitation Contribution : 18.3222 % ||T1||/||T2|| : 2.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.877254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.158240 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282372 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088044 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.130158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.180752 Printed all double excitations greater than 0.085609 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.638276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254019484 11.5757758624 2 0.6055249894 16.4771731364 3 0.6313470495 17.1798271329 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.977074334710693 @@ 2 2 -108.796951293702577 @@ 2 3 -108.771129233674401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4263 % Double Excitation Contribution (+/-): 0.3133 % / 2.2604 % ||T1||/||T2|| : 6.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.947822 | | 6 5 | 2 1 | 67 | | 0.253760 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036611 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084487 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033461 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041768 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4803 % Double Excitation Contribution (+/-): 0.3723 % / 1.1474 % ||T1||/||T2|| : 8.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.845688 | | 2 1 | 1 2 | 16 | | 0.479235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024702 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9878 % Double Excitation Contribution (+/-): 0.4220 % / 2.5903 % ||T1||/||T2|| : 5.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.488267 | | 2 1 | 1 2 | 16 | | -0.842536 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035865 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057436 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045285 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041696 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034712 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= 0.631347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425392 11.575498 2 0.605535 16.477435 3 0.631341 17.179661 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.771135352705599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4262 % Double Excitation Contribution (+/-): 0.3133 % / 2.2604 % ||T1||/||T2|| : 6.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.947823 | | 6 5 | 2 1 | 67 | | 0.253757 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036610 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084488 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033462 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041771 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.032086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4797 % Double Excitation Contribution (+/-): 0.3724 % / 1.1479 % ||T1||/||T2|| : 8.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.845371 | | 2 1 | 1 2 | 16 | | 0.479801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024692 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9883 % Double Excitation Contribution (+/-): 0.4219 % / 2.5898 % ||T1||/||T2|| : 5.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.488720 | | 2 1 | 1 2 | 16 | | -0.842270 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035866 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057426 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045272 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041679 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034709 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= 0.605535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425456 11.577241 2 0.605646 16.480456 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= 0.605646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425456 11.577245 2 0.605645 16.480452 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 -108.796830795558009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4356 % Double Excitation Contribution (+/-): 0.3123 % / 2.2521 % ||T1||/||T2|| : 6.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.947880 | | 6 5 | 2 1 | 67 | | 0.253726 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036510 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084264 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033406 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041667 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044611 | +=============================================================================+ 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 : 16.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4847 % Double Excitation Contribution (+/-): 0.3714 % / 1.1439 % ||T1||/||T2|| : 8.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.844791 | | 2 1 | 1 2 | 16 | | 0.480881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024624 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425766 11.585674 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425766 11.585684 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 -108.976710208245748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4869 % Double Excitation Contribution (+/-): 0.3080 % / 2.2051 % ||T1||/||T2|| : 6.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.948199 | | 6 5 | 2 1 | 67 | | 0.253521 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036096 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.082961 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033071 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041226 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031705 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.641901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5071781158 13.8010185720 2 0.6258627928 17.0305929181 3 0.6350187063 17.2797379988 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.895298167337302 @@ 3 2 -108.776613490324522 @@ 3 3 -108.767457576799828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3153 % Double Excitation Contribution : 18.6847 % ||T1||/||T2|| : 2.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.875203 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285741 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088659 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160137 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.132037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180350 Printed all double excitations greater than 0.086451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9497 % Double Excitation Contribution : 5.0503 % ||T1||/||T2|| : 4.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.915965 | | 3 1 | 1 2 | 16 | | 0.299383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053546 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072665 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049563 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2727 % Double Excitation Contribution : 7.7273 % ||T1||/||T2|| : 3.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.296184 | | 3 1 | 1 2 | 16 | | -0.904377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 | | 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057500 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095390 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192117 Printed all double excitations greater than 0.055596 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= 0.635019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507204 13.801729 2 0.625894 17.031452 3 0.635035 17.280189 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.767441018760749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3323 % Double Excitation Contribution : 18.6677 % ||T1||/||T2|| : 2.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.875302 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285590 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088631 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160039 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.180369 Printed all double excitations greater than 0.086412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9511 % Double Excitation Contribution : 5.0489 % ||T1||/||T2|| : 4.3366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.915653 | | 3 1 | 1 2 | 16 | | 0.300368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053503 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072613 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049547 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2792 % Double Excitation Contribution : 7.7208 % ||T1||/||T2|| : 3.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.297337 | | 3 1 | 1 2 | 16 | | -0.904037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 | | 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057504 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095322 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055573 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= 0.625894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507239 13.802678 2 0.625936 17.032583 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.776540364408149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3595 % Double Excitation Contribution : 18.6405 % ||T1||/||T2|| : 2.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.875456 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285333 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088588 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.159892 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.180399 Printed all double excitations greater than 0.086349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9549 % Double Excitation Contribution : 5.0451 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.915661 | | 3 1 | 1 2 | 16 | | 0.300404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053467 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072577 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049519 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507678 13.814622 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507677 13.814584 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 -108.894799654802824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6778 % Double Excitation Contribution : 18.3222 % ||T1||/||T2|| : 2.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.877254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282372 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088044 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.158240 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.130158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.180752 Printed all double excitations greater than 0.085609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.638276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254019484 11.5757758624 2 0.6055249894 16.4771731364 3 0.6313470495 17.1798271329 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.977074334710707 @@ 3 2 -108.796951293702520 @@ 3 3 -108.771129233674202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4263 % Double Excitation Contribution (+/-): 0.3133 % / 2.2604 % ||T1||/||T2|| : 6.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.947822 | | 7 5 | 2 1 | 67 | | 0.253760 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041768 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084487 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033461 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036611 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4803 % Double Excitation Contribution (+/-): 0.3723 % / 1.1474 % ||T1||/||T2|| : 8.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.845688 | | 3 1 | 1 2 | 16 | | 0.479235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024702 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9878 % Double Excitation Contribution (+/-): 0.4220 % / 2.5903 % ||T1||/||T2|| : 5.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.488267 | | 3 1 | 1 2 | 16 | | -0.842536 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035865 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057436 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041696 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045285 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034712 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= 0.631347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425392 11.575498 2 0.605535 16.477435 3 0.631341 17.179661 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.771135352705400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4262 % Double Excitation Contribution (+/-): 0.3133 % / 2.2604 % ||T1||/||T2|| : 6.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.947823 | | 7 5 | 2 1 | 67 | | 0.253757 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041771 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084488 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033462 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036610 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.032086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4797 % Double Excitation Contribution (+/-): 0.3724 % / 1.1479 % ||T1||/||T2|| : 8.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.845371 | | 3 1 | 1 2 | 16 | | 0.479801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024692 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9883 % Double Excitation Contribution (+/-): 0.4219 % / 2.5898 % ||T1||/||T2|| : 5.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.488720 | | 3 1 | 1 2 | 16 | | -0.842270 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035866 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057426 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041679 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045272 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034709 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= 0.605535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425456 11.577241 2 0.605646 16.480456 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= 0.605646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425456 11.577245 2 0.605645 16.480452 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 -108.796830795557952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4356 % Double Excitation Contribution (+/-): 0.3123 % / 2.2521 % ||T1||/||T2|| : 6.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.947880 | | 7 5 | 2 1 | 67 | | 0.253726 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041667 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084264 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033406 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036510 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044611 | +=============================================================================+ 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 : 16.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4847 % Double Excitation Contribution (+/-): 0.3714 % / 1.1439 % ||T1||/||T2|| : 8.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.844791 | | 3 1 | 1 2 | 16 | | 0.480881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024624 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425766 11.585674 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425766 11.585684 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 -108.976710208245748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4869 % Double Excitation Contribution (+/-): 0.3080 % / 2.2051 % ||T1||/||T2|| : 6.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.948199 | | 7 5 | 2 1 | 67 | | 0.253521 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041226 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.082961 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033071 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036096 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031705 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.852311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6813493374 18.5404586012 2 0.6866878766 18.6857276415 3 0.7363201497 20.0362904937 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.721126945739854 @@ 4 2 -108.715788406579307 @@ 4 3 -108.666156133490134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3900 % Double Excitation Contribution : 6.6100 % ||T1||/||T2|| : 3.7588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.679813 | | 3 2 | 1 1 | 17 | | 0.679813 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.052341 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.052341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0491 % Double Excitation Contribution : 5.9509 % ||T1||/||T2|| : 3.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682368 | | 3 2 | 1 1 | 17 | | -0.682368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010511 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010511 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014684 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011087 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010259 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014684 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010259 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026809 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014636 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036118 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015510 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014684 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010259 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011087 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014684 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010259 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017274 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017274 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017274 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017274 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035392 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010098 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026809 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036118 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014636 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015510 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035392 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010098 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009975 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043312 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016713 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043312 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020060 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034212 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023463 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020371 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030282 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009980 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020995 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009789 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009975 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043312 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020060 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034212 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023463 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043312 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016713 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020371 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030282 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009980 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020995 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009789 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016485 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010876 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016300 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009880 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039378 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.017152 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016485 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010876 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010857 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016300 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009880 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039378 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.017152 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010857 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010690 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010690 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039336 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018957 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040639 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016104 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013518 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012726 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010715 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039336 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.023175 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036420 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016104 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012230 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012726 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039336 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.023175 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036420 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016104 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012230 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039336 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018957 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040639 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016104 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013518 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.009758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3556 % Double Excitation Contribution : 98.6444 % ||T1||/||T2|| : 0.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.106371 | | 8 5 | 1 1 | 47 | | 0.026536 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.336491 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.863723 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214529 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.023286 Printed all double excitations greater than 0.198640 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= 0.736320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681944 18.556632 2 0.687302 18.702432 3 0.740481 20.149517 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= 0.740481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681926 18.556151 2 0.687283 18.701933 3 0.740337 20.145608 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= 0.740337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681927 18.556168 2 0.687284 18.701950 3 0.740342 20.145742 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 -108.662133853651525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4724 % Double Excitation Contribution : 6.5276 % ||T1||/||T2|| : 3.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.680110 | | 3 2 | 1 1 | 17 | | 0.680110 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051850 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1252 % Double Excitation Contribution : 5.8748 % ||T1||/||T2|| : 4.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682641 | | 3 2 | 1 1 | 17 | | -0.682641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010509 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010509 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014656 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010467 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011012 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010237 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014656 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010467 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010237 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026723 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014607 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035678 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015369 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014656 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010237 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010467 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011012 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014656 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010237 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010467 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017229 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017229 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017229 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017229 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035032 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010020 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026723 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035678 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014607 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015369 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035032 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010020 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009962 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043009 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016640 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043009 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019980 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033965 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023288 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020331 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030114 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009963 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020927 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009774 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009962 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043009 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019980 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033965 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023288 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043009 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016640 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020331 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030114 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009963 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020927 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009774 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016325 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010829 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016249 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009860 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038885 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016991 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016325 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010829 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010842 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016249 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009860 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038885 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016991 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010842 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010696 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010696 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038755 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018850 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040377 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016089 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013472 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012584 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010687 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038755 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022988 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036239 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016089 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012204 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012584 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038755 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022988 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036239 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016089 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012204 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038755 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018850 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040377 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016089 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013472 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194036 Printed all double excitations greater than 0.009695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4049 % Double Excitation Contribution : 98.5951 % ||T1||/||T2|| : 0.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.108788 | | 8 5 | 1 1 | 47 | | 0.027082 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.340687 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.861617 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214895 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.023706 Printed all double excitations greater than 0.198590 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= 0.687284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682180 18.563065 2 0.687547 18.709101 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= 0.687547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682179 18.563036 2 0.687546 18.709071 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 -108.714930567195310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5053 % Double Excitation Contribution : 6.4947 % ||T1||/||T2|| : 3.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.680229 | | 3 2 | 1 1 | 17 | | 0.680229 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193396 Printed all double excitations greater than 0.050969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1550 % Double Excitation Contribution : 5.8450 % ||T1||/||T2|| : 4.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682747 | | 3 2 | 1 1 | 17 | | -0.682747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014644 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010981 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010230 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014644 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010230 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026689 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014595 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035503 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015310 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014644 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010230 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010981 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014644 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010230 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017212 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017212 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017212 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017212 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.034892 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.009989 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026689 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035503 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014595 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015310 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.034892 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.009989 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009957 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042889 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012246 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016610 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042889 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019947 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033866 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023218 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020314 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030045 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009958 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020898 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009766 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009957 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042889 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019947 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033866 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023218 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042889 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012246 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016610 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020314 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030045 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009958 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020898 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009766 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016271 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010813 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016228 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009851 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038695 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016926 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016271 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010813 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010835 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016228 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009851 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038695 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016926 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010835 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010695 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010695 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038525 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018808 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040273 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016082 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013454 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012541 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010675 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038525 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022914 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036166 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016082 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012193 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012541 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038525 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022914 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036166 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016082 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012193 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038525 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018808 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040273 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016082 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013454 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194067 Printed all double excitations greater than 0.009671 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682201 18.563634 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.720275279930618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5053 % Double Excitation Contribution : 6.4947 % ||T1||/||T2|| : 3.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.680229 | | 3 2 | 1 1 | 17 | | 0.680229 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193396 Printed all double excitations greater than 0.050969 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.835449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6755744749 18.3833165979 2 0.6869133397 18.6918628056 3 0.7111671561 19.3518427228 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.726901808281681 @@ 4 2 -108.715562943438840 @@ 4 3 -108.691309127018613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1190 % Double Excitation Contribution (+/-): 0.2814 % / 1.5996 % ||T1||/||T2|| : 7.2224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696110 | | 3 2 | 1 1 | 17 | | 0.696110 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038215 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9369 % Double Excitation Contribution (+/-): 0.3072 % / 1.7559 % ||T1||/||T2|| : 6.8899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696358 | | 3 2 | 1 1 | 17 | | -0.696358 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.039166 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.039166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3268 % Double Excitation Contribution (+/-): 0.7942 % / 98.8790 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.040064 | | 3 2 | 1 1 | 17 | | -0.040064 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.326447 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.857401 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228296 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.011433 Printed all double excitations greater than 0.199673 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= 0.711167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676210 18.400599 2 0.687565 18.709587 3 0.715759 19.476799 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= 0.715759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676197 18.400252 2 0.687552 18.709246 3 0.715597 19.472383 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= 0.715597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676197 18.400265 2 0.687553 18.709258 3 0.715603 19.472539 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 -108.686873606996457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1635 % Double Excitation Contribution (+/-): 0.2783 % / 1.5582 % ||T1||/||T2|| : 7.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696261 | | 3 2 | 1 1 | 17 | | 0.696261 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036922 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9773 % Double Excitation Contribution (+/-): 0.3036 % / 1.7191 % ||T1||/||T2|| : 6.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696500 | | 3 2 | 1 1 | 17 | | -0.696500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038256 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1945 % Double Excitation Contribution (+/-): 0.7943 % / 99.0113 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.030802 | | 3 2 | 1 1 | 17 | | -0.030802 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.331374 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.856272 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228742 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.008820 Printed all double excitations greater than 0.199805 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= 0.687553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676320 18.403614 2 0.687681 18.712759 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= 0.687681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676320 18.403604 2 0.687681 18.712750 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 -108.714795345672982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1666 % Double Excitation Contribution (+/-): 0.2777 % / 1.5557 % ||T1||/||T2|| : 7.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696272 | | 3 2 | 1 1 | 17 | | 0.696272 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036901 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9809 % Double Excitation Contribution (+/-): 0.3030 % / 1.7161 % ||T1||/||T2|| : 6.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696512 | | 3 2 | 1 1 | 17 | | -0.696512 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038230 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028419 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676370 18.404972 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.726106000363941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1727 % Double Excitation Contribution (+/-): 0.2775 % / 1.5498 % ||T1||/||T2|| : 7.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696292 | | 3 2 | 1 1 | 17 | | 0.696292 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036700 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027036 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.616921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4094064274 11.1405155938 2 0.5675524002 15.4438864215 3 0.6078598457 16.5407078073 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.993069855748985 @@ 5 2 -108.834923882927285 @@ 5 3 -108.794616437436090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9129 % Double Excitation Contribution : 4.0871 % ||T1||/||T2|| : 4.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673126 | | 7 3 | 1 1 | 73 | | -0.673126 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9746 % Double Excitation Contribution : 5.0254 % ||T1||/||T2|| : 4.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.353516 | | 5 1 | 1 2 | 29 | | 0.355594 | | 6 2 | 1 1 | 57 | | 0.577712 | | 7 3 | 1 1 | 73 | | 0.577712 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058091 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194910 Printed all double excitations greater than 0.044835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5498 % Double Excitation Contribution : 7.4502 % ||T1||/||T2|| : 3.5245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.874022 | | 6 2 | 1 1 | 57 | | -0.239210 | | 7 3 | 1 1 | 73 | | -0.239210 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057994 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074338 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098579 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 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= 0.607860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409453 11.141772 2 0.567629 15.445975 3 0.607890 16.541520 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.794586579268042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9129 % Double Excitation Contribution : 4.0871 % ||T1||/||T2|| : 4.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673126 | | 7 3 | 1 1 | 73 | | -0.673126 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9762 % Double Excitation Contribution : 5.0238 % ||T1||/||T2|| : 4.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.353530 | | 5 1 | 1 2 | 29 | | 0.356202 | | 6 2 | 1 1 | 57 | | 0.577529 | | 7 3 | 1 1 | 73 | | 0.577529 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058065 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5567 % Double Excitation Contribution : 7.4433 % ||T1||/||T2|| : 3.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.873792 | | 6 2 | 1 1 | 57 | | -0.239611 | | 7 3 | 1 1 | 73 | | -0.239611 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057948 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074261 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098520 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054565 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= 0.567629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409667 11.147615 2 0.567958 15.454928 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= 0.567958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409666 11.147571 2 0.567956 15.454862 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 -108.834520539841151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9233 % Double Excitation Contribution : 4.0767 % ||T1||/||T2|| : 4.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673152 | | 7 3 | 1 1 | 73 | | -0.673152 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.068767 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040487 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.068767 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9814 % Double Excitation Contribution : 5.0186 % ||T1||/||T2|| : 4.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.354395 | | 5 1 | 1 2 | 29 | | 0.358789 | | 6 2 | 1 1 | 57 | | 0.576505 | | 7 3 | 1 1 | 73 | | 0.576505 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057819 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044804 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410445 11.168790 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410442 11.168696 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 -108.992034241856473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9556 % Double Excitation Contribution : 4.0444 % ||T1||/||T2|| : 4.8709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673221 | | 7 3 | 1 1 | 73 | | -0.673221 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.067973 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040339 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.067973 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040222 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.582629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165836921 8.6146804806 2 0.3589519739 9.7675800740 3 0.5776061323 15.7174623868 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.085892591032959 @@ 5 2 -109.043524309268051 @@ 5 3 -108.824870150888813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3343 % Double Excitation Contribution (+/-): 0.1651 % / 0.5006 % ||T1||/||T2|| : 12.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.669042 | | 6 2 | 2 1 | 58 | | 0.208869 | | 7 3 | 1 1 | 73 | | 0.669042 | | 7 3 | 2 1 | 74 | | 0.208869 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004103 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004738 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004103 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004738 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003269 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003269 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004754 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004754 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2951 % Double Excitation Contribution (+/-): 0.1215 % / 0.5835 % ||T1||/||T2|| : 11.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675415 | | 7 3 | 1 1 | 73 | | -0.675415 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0513 % Double Excitation Contribution (+/-): 0.3904 % / 1.5584 % ||T1||/||T2|| : 7.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.256918 | | 5 1 | 1 2 | 29 | | 0.930285 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027919 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= 0.577606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316593 8.614944 2 0.358967 9.767991 3 0.577600 15.717306 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 -108.824875898245338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3343 % Double Excitation Contribution (+/-): 0.1651 % / 0.5006 % ||T1||/||T2|| : 12.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.669042 | | 6 2 | 2 1 | 58 | | 0.208870 | | 7 3 | 1 1 | 73 | | 0.669042 | | 7 3 | 2 1 | 74 | | 0.208870 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004102 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004739 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004102 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004739 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003270 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003270 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004753 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004753 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2951 % Double Excitation Contribution (+/-): 0.1215 % / 0.5835 % ||T1||/||T2|| : 11.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675415 | | 7 3 | 1 1 | 73 | | -0.675415 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0513 % Double Excitation Contribution (+/-): 0.3904 % / 1.5584 % ||T1||/||T2|| : 7.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.256918 | | 5 1 | 1 2 | 29 | | 0.930285 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027919 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= 0.358967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317104 8.628842 2 0.359688 9.787607 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= 0.359688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317103 8.628810 2 0.359686 9.787557 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 -109.042790185554537 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 : 99.3386 % Double Excitation Contribution (+/-): 0.1643 % / 0.4971 % ||T1||/||T2|| : 12.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.668945 | | 6 2 | 2 1 | 58 | | 0.209129 | | 7 3 | 1 1 | 73 | | 0.668945 | | 7 3 | 2 1 | 74 | | 0.209129 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003371 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003371 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011146 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006198 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008374 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005474 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004073 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004716 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003533 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003656 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006495 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003766 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003515 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003422 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003533 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003766 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003515 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003656 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006495 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003422 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008374 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009069 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005474 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006017 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005551 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003699 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003347 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003274 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005507 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011146 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006198 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004073 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004716 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003267 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003267 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003678 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003527 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008263 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003390 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008263 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009313 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005375 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003928 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009313 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005375 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003928 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003527 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005365 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004538 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004038 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003790 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004349 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007922 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004298 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003963 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004230 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010632 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004735 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009851 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003571 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006416 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009851 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003571 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006416 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006510 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003681 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003678 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009313 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005375 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003527 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003790 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004349 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008263 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003390 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003928 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003527 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009313 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005375 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003928 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005365 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004538 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004038 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008263 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009851 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003571 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006416 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003963 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006510 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003681 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004230 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010632 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004735 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009851 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003571 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006416 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007922 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004298 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004219 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003533 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003533 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009069 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005507 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006017 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005551 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003699 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003347 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.1205 % / 0.5804 % ||T1||/||T2|| : 11.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675358 | | 7 3 | 1 1 | 73 | | -0.675358 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003361 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003361 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011194 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006034 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011727 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004143 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007096 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005001 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008358 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003715 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007043 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004322 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004782 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004101 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003772 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003352 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003819 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006012 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004827 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003752 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003457 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003352 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004827 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003752 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003819 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006012 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003457 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006040 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003645 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011727 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005383 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004143 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008358 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003715 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007043 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004782 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004101 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003772 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007096 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011194 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006034 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005001 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004322 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003879 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003595 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004231 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003516 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008148 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003457 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004113 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009453 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005630 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003950 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004447 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003759 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005067 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004683 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004233 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004469 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004291 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008392 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004415 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004028 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005112 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004586 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010978 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004771 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009699 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003486 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006355 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003879 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003595 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004231 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004447 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003759 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004469 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004291 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008148 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003457 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004113 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003516 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009453 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005630 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003950 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005067 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004683 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004233 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004028 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005112 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004586 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010978 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004771 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009699 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003486 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006355 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008392 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004415 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004219 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004399 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005138 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003833 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005108 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004958 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005606 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004041 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005988 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004122 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004399 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005138 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003833 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005108 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006040 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004958 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003645 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005383 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005606 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004041 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005988 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003349 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317198 8.631393 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.085278407710661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.1641 % / 0.4965 % ||T1||/||T2|| : 12.2626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.668943 | | 6 2 | 2 1 | 58 | | 0.209136 | | 7 3 | 1 1 | 73 | | 0.668943 | | 7 3 | 2 1 | 74 | | 0.209136 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003370 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003370 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011129 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006192 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008358 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005468 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004070 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004710 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003531 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003650 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006486 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003757 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003512 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003420 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003531 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003757 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003512 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003650 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006486 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003420 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008358 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009065 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005468 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006005 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005546 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003695 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003344 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003271 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005510 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011129 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006192 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004070 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004710 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003264 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003264 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003676 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003525 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008257 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003389 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008257 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009307 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005374 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003927 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009307 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005374 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003927 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003525 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005360 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004535 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004035 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003786 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004344 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007915 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004295 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003961 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004224 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010626 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004732 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009845 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003569 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006415 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009845 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003569 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006415 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006504 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003680 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004217 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003676 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009307 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005374 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003525 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003786 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004344 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008257 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003389 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003927 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003525 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009307 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005374 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003927 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005360 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004535 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004035 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008257 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009845 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003569 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006415 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003961 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006504 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003680 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004224 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010626 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004732 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009845 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003569 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006415 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007915 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004295 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004217 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003531 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003531 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009065 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005510 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006005 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005546 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003695 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003344 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003251 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.745428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3665309964 9.9738157674 2 0.6679476867 18.1757811356 3 0.7414589509 20.1761243880 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.035945286759286 @@ 6 2 -108.734528596419011 @@ 6 3 -108.661017332271896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5352 % Double Excitation Contribution : 7.4648 % ||T1||/||T2|| : 3.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.933460 | | 6 1 | 2 2 | 18 | | 0.215189 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154328 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098789 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056949 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192390 Printed all double excitations greater than 0.054644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3458 % Double Excitation Contribution : 5.6542 % ||T1||/||T2|| : 4.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.961779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053946 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055451 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6272 % Double Excitation Contribution : 11.3728 % ||T1||/||T2|| : 2.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.899575 | | 6 1 | 2 2 | 18 | | -0.254712 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123846 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.135000 | | 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071664 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068029 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188284 Printed all double excitations greater than 0.067447 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= 0.741459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366537 9.973976 2 0.667965 18.176259 3 0.741469 20.176392 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.661007497013870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5358 % Double Excitation Contribution : 7.4642 % ||T1||/||T2|| : 3.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.933462 | | 6 1 | 2 2 | 18 | | 0.215196 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154322 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056947 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3458 % Double Excitation Contribution : 5.6542 % ||T1||/||T2|| : 4.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.961779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053945 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055450 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6322 % Double Excitation Contribution : 11.3678 % ||T1||/||T2|| : 2.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.899607 | | 6 1 | 2 2 | 18 | | -0.254693 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123809 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.134963 | | 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071653 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068001 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067432 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= 0.667965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366671 9.977620 2 0.668357 18.186922 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= 0.668357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366670 9.977606 2 0.668355 18.186877 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 -108.734120813720281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.933720 | | 6 1 | 2 2 | 18 | | 0.215209 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.153693 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098310 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056798 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3852 % Double Excitation Contribution : 5.6148 % ||T1||/||T2|| : 4.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.961969 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053764 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057156 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065864 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055014 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051676 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367202 9.992086 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367202 9.992069 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 -109.035274494298648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7528 % Double Excitation Contribution : 7.2472 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.934609 | | 6 1 | 2 2 | 18 | | 0.215272 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.151486 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096742 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056237 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.055569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.192616 Printed all double excitations greater than 0.053841 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.733603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3173775200 8.6362816367 2 0.6593444289 17.9416745821 3 0.7288888393 19.8340742527 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.085098763126680 @@ 6 2 -108.743131854219953 @@ 6 3 -108.673587443837874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4189 % Double Excitation Contribution (+/-): 0.3019 % / 1.2791 % ||T1||/||T2|| : 7.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.956048 | | 6 1 | 2 2 | 18 | | 0.250978 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031427 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055725 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3059 % Double Excitation Contribution (+/-): 0.3689 % / 1.3252 % ||T1||/||T2|| : 7.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.967751 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030172 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4527 % Double Excitation Contribution (+/-): 0.2834 % / 3.2639 % ||T1||/||T2|| : 5.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.876160 | | 6 1 | 2 2 | 18 | | -0.394677 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044038 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055267 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060550 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067342 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037669 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= 0.728889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317379 8.636312 2 0.659356 17.941993 3 0.728896 19.834279 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.673579920201504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4189 % Double Excitation Contribution (+/-): 0.3019 % / 1.2791 % ||T1||/||T2|| : 7.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.956049 | | 6 1 | 2 2 | 18 | | 0.250979 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031426 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055724 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3059 % Double Excitation Contribution (+/-): 0.3689 % / 1.3252 % ||T1||/||T2|| : 7.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.967747 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030171 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4542 % Double Excitation Contribution (+/-): 0.2833 % / 3.2625 % ||T1||/||T2|| : 5.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.876176 | | 6 1 | 2 2 | 18 | | -0.394652 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044027 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055250 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060531 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067325 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037661 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= 0.659356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317525 8.640305 2 0.659711 17.951642 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= 0.659711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317525 8.640304 2 0.659710 17.951619 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 -108.742766392609582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4271 % Double Excitation Contribution (+/-): 0.3004 % / 1.2725 % ||T1||/||T2|| : 7.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.956100 | | 6 1 | 2 2 | 18 | | 0.250956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031331 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055520 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.3663 % / 1.3150 % ||T1||/||T2|| : 7.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.967716 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028597 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029932 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026536 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031231 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318176 8.658005 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318176 8.658001 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 -109.084300574353804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4612 % Double Excitation Contribution (+/-): 0.2945 % / 1.2442 % ||T1||/||T2|| : 7.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.956308 | | 6 1 | 2 2 | 18 | | 0.250872 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030954 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054614 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.745428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3665309964 9.9738157674 2 0.6679476867 18.1757811356 3 0.7414589509 20.1761243880 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.035945286759301 @@ 7 2 -108.734528596418997 @@ 7 3 -108.661017332271641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5352 % Double Excitation Contribution : 7.4648 % ||T1||/||T2|| : 3.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.933460 | | 7 1 | 2 2 | 18 | | 0.215189 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098789 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154328 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056949 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192390 Printed all double excitations greater than 0.054644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3458 % Double Excitation Contribution : 5.6542 % ||T1||/||T2|| : 4.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.961779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053946 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055451 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6272 % Double Excitation Contribution : 11.3728 % ||T1||/||T2|| : 2.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.899575 | | 7 1 | 2 2 | 18 | | -0.254712 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.135000 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123846 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093840 | | 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071664 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188284 Printed all double excitations greater than 0.067447 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= 0.741459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366537 9.973976 2 0.667965 18.176259 3 0.741469 20.176392 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.661007497013614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5358 % Double Excitation Contribution : 7.4642 % ||T1||/||T2|| : 3.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.933462 | | 7 1 | 2 2 | 18 | | 0.215196 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154322 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056947 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3458 % Double Excitation Contribution : 5.6542 % ||T1||/||T2|| : 4.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.961779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053945 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055450 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6322 % Double Excitation Contribution : 11.3678 % ||T1||/||T2|| : 2.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.899607 | | 7 1 | 2 2 | 18 | | -0.254693 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.134963 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123809 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093823 | | 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071653 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188289 Printed all double excitations greater than 0.067432 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= 0.667965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366671 9.977620 2 0.668357 18.186922 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= 0.668357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366670 9.977606 2 0.668355 18.186877 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 -108.734120813720295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.933720 | | 7 1 | 2 2 | 18 | | 0.215209 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098310 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.153693 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056798 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3852 % Double Excitation Contribution : 5.6148 % ||T1||/||T2|| : 4.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.961969 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053764 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055014 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051676 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057156 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063339 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367202 9.992086 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367202 9.992069 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 -109.035274494298648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7528 % Double Excitation Contribution : 7.2472 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.934609 | | 7 1 | 2 2 | 18 | | 0.215272 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096742 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.151486 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056237 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.055569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.192616 Printed all double excitations greater than 0.053841 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.733603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3173775200 8.6362816367 2 0.6593444289 17.9416745821 3 0.7288888393 19.8340742527 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.085098763126695 @@ 7 2 -108.743131854219925 @@ 7 3 -108.673587443837661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4189 % Double Excitation Contribution (+/-): 0.3019 % / 1.2791 % ||T1||/||T2|| : 7.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.956048 | | 7 1 | 2 2 | 18 | | 0.250978 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055725 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3059 % Double Excitation Contribution (+/-): 0.3689 % / 1.3252 % ||T1||/||T2|| : 7.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.967751 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030172 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4527 % Double Excitation Contribution (+/-): 0.2834 % / 3.2639 % ||T1||/||T2|| : 5.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.876160 | | 7 1 | 2 2 | 18 | | -0.394677 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044038 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060550 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055267 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051814 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037669 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= 0.728889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317379 8.636312 2 0.659356 17.941993 3 0.728896 19.834279 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.673579920201277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4189 % Double Excitation Contribution (+/-): 0.3019 % / 1.2791 % ||T1||/||T2|| : 7.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.956049 | | 7 1 | 2 2 | 18 | | 0.250979 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055724 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3059 % Double Excitation Contribution (+/-): 0.3689 % / 1.3252 % ||T1||/||T2|| : 7.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.967747 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030171 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4542 % Double Excitation Contribution (+/-): 0.2833 % / 3.2625 % ||T1||/||T2|| : 5.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.876176 | | 7 1 | 2 2 | 18 | | -0.394652 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044027 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060531 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055250 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051801 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037661 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= 0.659356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317525 8.640305 2 0.659711 17.951642 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= 0.659711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317525 8.640304 2 0.659710 17.951619 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 -108.742766392609582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4271 % Double Excitation Contribution (+/-): 0.3004 % / 1.2725 % ||T1||/||T2|| : 7.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.956100 | | 7 1 | 2 2 | 18 | | 0.250956 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030596 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055520 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.3663 % / 1.3150 % ||T1||/||T2|| : 7.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.967716 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029932 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026536 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026757 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028597 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318176 8.658005 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318176 8.658001 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 -109.084300574353819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4612 % Double Excitation Contribution (+/-): 0.2945 % / 1.2442 % ||T1||/||T2|| : 7.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.956308 | | 7 1 | 2 2 | 18 | | 0.250872 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030071 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054614 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.851193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3941866694 10.7263649112 2 0.4080143416 11.1026350111 3 0.8392649522 22.8375610676 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.008289613751259 @@ 8 2 -108.994461941591055 @@ 8 3 -108.563211330967860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2821 % Double Excitation Contribution : 2.7179 % ||T1||/||T2|| : 5.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.674443 | | 7 2 | 1 1 | 17 | | -0.674443 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006688 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006688 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010093 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010466 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011686 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009960 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007104 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007812 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007805 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008210 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019023 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009974 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011959 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008303 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011049 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008194 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011686 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009960 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007104 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011959 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008303 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007812 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007805 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008210 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011049 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008194 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010093 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010466 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007416 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019023 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009974 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007049 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018693 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011088 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008201 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016741 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008201 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018693 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011088 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009829 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009697 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016741 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020093 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020093 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012890 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012890 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009137 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007049 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016741 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008201 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016741 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008201 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018693 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011088 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018693 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011088 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009829 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009697 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020093 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020094 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012890 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012890 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009137 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010093 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009858 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009444 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008647 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013242 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008631 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011178 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010466 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007789 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006988 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010727 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011959 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012287 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007104 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008745 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008303 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012339 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016782 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010004 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010093 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006988 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012339 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016782 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008631 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010004 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008647 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011178 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010466 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007788 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009858 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010727 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011959 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012287 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007104 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008745 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008303 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009444 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013241 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.006594 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 : 95.8544 % Double Excitation Contribution : 4.1456 % ||T1||/||T2|| : 4.8085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.673001 | | 7 2 | 1 1 | 17 | | 0.673001 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070509 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040798 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070509 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1874 % Double Excitation Contribution : 8.8126 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.653477 | | 7 2 | 2 1 | 18 | | 0.653285 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063773 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063759 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.077066 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065410 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062515 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062531 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065432 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.077083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 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= 0.839265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394252 10.728150 2 0.408093 11.104767 3 0.839338 22.839543 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.563138508079845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2828 % Double Excitation Contribution : 2.7172 % ||T1||/||T2|| : 5.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.674444 | | 7 2 | 1 1 | 17 | | -0.674444 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006687 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006687 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010092 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010462 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014790 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011688 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009961 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007106 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007810 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007806 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008209 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019024 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009976 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011957 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008302 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011047 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008193 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014790 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011688 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009961 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007106 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011957 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008302 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007810 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007806 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008209 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011047 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008193 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010092 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010462 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007417 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019024 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009976 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007048 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018691 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011087 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008202 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016737 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008202 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018691 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011087 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009827 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009695 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016737 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020091 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020091 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012889 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012889 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009134 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007048 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016737 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008202 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016737 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008202 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018691 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011087 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018691 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011087 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009827 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009695 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020091 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020091 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012889 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012889 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009134 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010092 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009862 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009447 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008646 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013237 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008629 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011168 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010462 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007786 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006992 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010724 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011957 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012278 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007102 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008741 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008302 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012324 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016783 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010000 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010092 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006992 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012324 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016783 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008629 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010000 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008646 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011168 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010462 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007786 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009862 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010724 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011957 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012278 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007102 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008741 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008302 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009447 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013237 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.006594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8573 % Double Excitation Contribution : 4.1427 % ||T1||/||T2|| : 4.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.673006 | | 7 2 | 1 1 | 17 | | 0.673007 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070444 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040779 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070444 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2027 % Double Excitation Contribution : 8.7973 % ||T1||/||T2|| : 3.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.653528 | | 7 2 | 2 1 | 18 | | 0.653340 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063732 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063718 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.076973 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065295 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062455 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062471 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065315 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.076990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059320 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= 0.408093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396278 10.783274 2 0.410453 11.169002 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= 0.410453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396269 10.783033 2 0.410443 11.168719 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 -108.992033400375561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3033 % Double Excitation Contribution : 2.6967 % ||T1||/||T2|| : 6.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.674376 | | 7 2 | 1 1 | 17 | | -0.674376 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006664 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006664 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010041 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011773 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010947 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007185 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007824 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007445 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019021 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010947 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010031 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011017 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008206 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011773 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010947 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007185 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007824 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011017 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008206 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010041 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007445 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019021 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010947 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010031 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007016 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018589 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008199 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016562 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008199 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018589 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009737 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009603 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008703 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016562 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010130 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010130 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019972 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007102 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019972 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007102 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012870 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012870 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007016 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016562 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008199 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016562 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008199 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018589 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018589 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009737 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009603 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008703 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019972 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007102 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010130 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010130 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019972 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007102 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012870 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012870 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010041 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010947 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009951 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009564 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008613 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013080 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008606 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007125 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010844 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007697 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010947 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007105 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010550 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012045 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007058 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008632 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011877 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016812 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009853 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010041 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010947 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007105 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011877 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016812 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008606 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009853 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008613 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010844 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007697 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010947 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009951 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010550 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012045 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007058 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008632 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009564 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013080 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9560 % Double Excitation Contribution : 4.0440 % ||T1||/||T2|| : 4.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.673223 | | 7 2 | 1 1 | 17 | | 0.673223 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067962 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040343 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067962 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040220 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396325 10.784543 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.006151592320478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3037 % Double Excitation Contribution : 2.6963 % ||T1||/||T2|| : 6.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.674375 | | 7 2 | 1 1 | 17 | | -0.674375 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006663 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006663 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010040 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014795 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011771 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010948 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007187 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007825 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007448 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019019 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010948 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010033 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011016 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008205 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014795 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011771 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010948 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007187 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007825 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011016 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008205 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010040 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007448 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019019 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010948 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010033 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007014 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018586 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008200 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016561 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008200 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018586 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009736 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009600 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008702 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016561 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010129 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010129 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019971 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007103 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019971 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007103 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012871 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012871 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009083 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007014 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016561 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008200 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016561 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008200 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018586 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018586 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009736 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009600 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008702 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019971 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007103 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010129 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010129 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019971 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007103 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012871 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012871 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009083 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010040 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010948 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009953 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009562 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013073 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008604 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007124 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010838 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007696 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010948 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007108 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010549 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012039 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007057 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008628 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011869 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016810 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009847 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010040 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010948 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007108 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011869 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016810 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008604 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009847 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010838 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007696 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010948 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009953 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010549 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012039 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007057 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008628 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009562 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013073 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006568 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.842540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3579348167 9.7399018200 2 0.3870185128 10.5313094487 3 0.7913225959 21.5329831909 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.044541466418522 @@ 8 2 -109.015457770322698 @@ 8 3 -108.611153687249100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2896 % Double Excitation Contribution (+/-): 0.1228 % / 0.5876 % ||T1||/||T2|| : 11.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.675505 | | 7 2 | 1 1 | 17 | | 0.675505 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003378 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003378 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003372 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005648 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004125 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005416 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004381 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007848 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007266 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004173 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005648 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004125 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005416 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004381 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003372 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006254 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007848 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003695 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007266 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005475 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004173 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003885 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003611 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009527 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005641 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003531 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004546 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004371 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003960 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004473 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005118 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004732 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004259 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008257 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008535 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004470 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004040 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005139 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004686 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011090 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004811 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004080 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009784 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003507 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006372 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004246 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003885 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003611 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008257 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004473 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009527 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005641 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003960 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005118 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004732 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003531 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004259 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004546 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004371 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009784 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003507 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004040 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005139 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004686 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011090 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004811 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004080 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006372 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008535 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004470 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004246 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004433 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005176 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003840 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003538 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004379 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006296 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004121 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003558 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004975 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003385 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005176 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003795 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005073 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006037 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003922 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006136 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003480 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004390 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004133 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008630 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006114 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004433 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005176 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003840 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005475 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008630 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006114 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004121 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004975 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003385 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005176 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003795 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003538 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005073 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006037 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003922 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006136 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003480 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004390 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004133 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006254 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003695 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004379 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006296 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7706 % Double Excitation Contribution (+/-): 0.1525 % / 1.0769 % ||T1||/||T2|| : 8.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.678977 | | 7 2 | 1 1 | 17 | | -0.678977 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036185 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7382 % Double Excitation Contribution (+/-): 0.8686 % / 94.3933 % ||T1||/||T2|| : 0.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.140604 | | 6 3 | 2 1 | 34 | | -0.052057 | | 7 2 | 2 1 | 18 | | -0.052071 | | 8 1 | 1 2 | 9 | | 0.136219 | | 8 1 | 2 2 | 10 | | 0.045882 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643725 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.043535 Printed all double excitations greater than 0.195204 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= 0.791323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358152 9.745811 2 0.387330 10.539789 3 0.792804 21.573286 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= 0.792804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358147 9.745668 2 0.387323 10.539604 3 0.792762 21.572146 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 -108.609714493667155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2907 % Double Excitation Contribution (+/-): 0.1225 % / 0.5868 % ||T1||/||T2|| : 11.8313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.675486 | | 7 2 | 1 1 | 17 | | 0.675486 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003375 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003375 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005651 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004127 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005411 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004379 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007842 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007264 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004176 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005651 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004127 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005411 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004379 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006230 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007842 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003691 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007264 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005464 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004176 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003884 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003609 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009519 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005640 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003530 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004545 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004365 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003959 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004469 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005112 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004726 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004256 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008246 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008523 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004466 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004038 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005136 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004674 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011079 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004807 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004076 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009776 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003505 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006370 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004242 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003884 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003609 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008246 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004469 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009519 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005640 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003959 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005112 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004726 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003530 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004256 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004545 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004365 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009776 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003505 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004038 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005136 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004674 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011079 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004807 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004076 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006370 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008523 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004466 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004242 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004429 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005172 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003839 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003543 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004381 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006280 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004117 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003555 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004960 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003382 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005170 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003791 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005066 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006033 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003911 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006124 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004380 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004132 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008603 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006115 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004429 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005172 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003839 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005464 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008603 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006115 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004117 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004960 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003382 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005170 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003791 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003543 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005066 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006033 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003911 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006124 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004380 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004132 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006230 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003691 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004381 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006280 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7752 % Double Excitation Contribution (+/-): 0.1522 % / 1.0726 % ||T1||/||T2|| : 8.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.678973 | | 7 2 | 1 1 | 17 | | -0.678973 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035993 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8181 % Double Excitation Contribution (+/-): 0.8652 % / 94.3167 % ||T1||/||T2|| : 0.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | -0.141746 | | 6 3 | 2 1 | 34 | | -0.053569 | | 7 2 | 2 1 | 18 | | -0.053568 | | 8 1 | 1 2 | 9 | | 0.136658 | | 8 1 | 2 2 | 10 | | 0.045905 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643391 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.043900 Printed all double excitations greater than 0.195122 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= 0.387323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359604 9.785311 2 0.389416 10.596546 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= 0.389416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359598 9.785161 2 0.389409 10.596355 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 -109.013067407252592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2987 % Double Excitation Contribution (+/-): 0.1206 % / 0.5807 % ||T1||/||T2|| : 11.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.675361 | | 7 2 | 1 1 | 17 | | 0.675361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8062 % Double Excitation Contribution (+/-): 0.1499 % / 1.0438 % ||T1||/||T2|| : 9.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.678951 | | 7 2 | 1 1 | 17 | | -0.678951 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034746 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021852 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359676 9.787275 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 -109.042800533024831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2987 % Double Excitation Contribution (+/-): 0.1206 % / 0.5807 % ||T1||/||T2|| : 11.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.675361 | | 7 2 | 1 1 | 17 | | 0.675361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003350 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9946035315 Total MP2 energy: -109.3856317591 Total CC2 energy: -109.3914766058 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5883373 | 16.00947 | 129125.121 | 94.63 | | ^1Ag | 2 | 0.6830033 | 18.58546 | 149901.892 | 96.02 | | ^1Ag | 3 | 0.7046510 | 19.17453 | 154653.015 | 97.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5490044 | 14.93917 | 120492.537 | 98.43 | | ^3Ag | 2 | 0.6624858 | 18.02716 | 145398.834 | 98.70 | | ^3Ag | 3 | 0.6841693 | 18.61719 | 150157.802 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 | | ^1B3u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 | | ^1B3u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 | | ^3B3u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 | | ^3B3u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 | | ^1B2u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 | | ^1B2u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 | | ^3B2u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 | | ^3B2u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7046511 | 19.17453 | 154653.049 | 96.85 | | ^1B1g | 2 | 0.7095888 | 19.30889 | 155736.732 | 97.02 | | ^1B1g | 3 | 0.9713353 | 26.43138 | 213183.458 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6973765 | 18.97658 | 153056.459 | 99.10 | | ^3B1g | 2 | 0.7101903 | 19.32526 | 155868.749 | 99.01 | | ^3B1g | 3 | 0.9643398 | 26.24102 | 211648.114 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4293855 | 11.68417 | 94239.219 | 97.75 | | ^1B1u | 2 | 0.5842579 | 15.89847 | 128229.793 | 96.35 | | ^1B1u | 3 | 0.6072138 | 16.52313 | 133268.015 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3333398 | 9.07064 | 73159.638 | 99.50 | | ^3B1u | 2 | 0.3736918 | 10.16867 | 82015.870 | 99.47 | | ^3B1u | 3 | 0.5781123 | 15.73124 | 126880.979 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 | | ^1B2g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 | | ^1B2g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 | | ^3B2g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 | | ^3B2g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 | | ^1B3g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 | | ^1B3g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 | | ^3B3g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 | | ^3B3g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4103561 | 11.16636 | 90062.744 | 98.08 | | ^1Au | 2 | 0.4293855 | 11.68417 | 94239.218 | 97.75 | | ^1Au | 3 | 0.8628380 | 23.47902 | 189371.042 | 96.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3736915 | 10.16866 | 82015.806 | 99.47 | | ^3Au | 2 | 0.4096594 | 11.14740 | 89909.854 | 99.30 | | ^3Au | 3 | 0.8540874 | 23.24090 | 187450.520 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8031392583 2 ^1Ag -108.7084733258 3 ^1Ag -108.6868256171 1 ^3Ag -108.8424722070 2 ^3Ag -108.7289907681 3 ^3Ag -108.7073073144 1 ^1B3u -108.8649998203 2 ^1B3u -108.7592614016 3 ^1B3u -108.7436009620 1 ^3B3u -108.9591861281 2 ^3B3u -108.7771916343 3 ^3B3u -108.7477407302 1 ^1B2u -108.8649998203 2 ^1B2u -108.7592614016 3 ^1B2u -108.7436009620 1 ^3B2u -108.9591861281 2 ^3B2u -108.7771916343 3 ^3B2u -108.7477407302 1 ^1B1g -108.6868254582 2 ^1B1g -108.6818878373 3 ^1B1g -108.4201412923 1 ^3B1g -108.6941000595 2 ^3B1g -108.6812863238 3 ^3B1g -108.4271368356 1 ^1B1u -108.9620911264 2 ^1B1u -108.8072186759 3 ^1B1u -108.7842628455 1 ^3B1u -109.0581367660 2 ^3B1u -109.0177848029 3 ^3B1u -108.8133643241 1 ^1B2g -109.0208840216 2 ^1B2g -108.7046803217 3 ^1B2g -108.6484205194 1 ^3B2g -109.0684100341 2 ^3B2g -108.7149063898 3 ^3B2g -108.6544572382 1 ^1B3g -109.0208840216 2 ^1B3g -108.7046803217 3 ^1B3g -108.6484205194 1 ^3B3g -109.0684100341 2 ^3B3g -108.7149063898 3 ^3B3g -108.6544572382 1 ^1Au -108.9811205444 2 ^1Au -108.9620911305 3 ^1Au -108.5286386425 1 ^3Au -109.0177850933 2 ^3Au -108.9818171629 3 ^3Au -108.5373891848 Total SCF energy: -108.9946035315 Total RSTAR energy: -109.3914766058 Total CCSD energy: -109.3826116610 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5948875 | 16.18771 | 130562.712 | 94.01 | | ^1Ag | 2 | 0.6797777 | 18.49769 | 149193.965 | 94.17 | | ^1Ag | 3 | 0.6919425 | 18.82871 | 151863.819 | 95.76 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5529724 | 15.04714 | 121363.412 | 98.51 | | ^3Ag | 2 | 0.6623093 | 18.02235 | 145360.087 | 98.48 | | ^3Ag | 3 | 0.6756119 | 18.38434 | 148279.672 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 | | ^1B3u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 | | ^1B3u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 | | ^3B3u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 | | ^3B3u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 | | ^1B2u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 | | ^1B2u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 | | ^3B2u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 | | ^3B2u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6919425 | 18.82871 | 151863.821 | 95.13 | | ^1B1g | 2 | 0.6976053 | 18.98281 | 153106.669 | 95.69 | | ^1B1g | 3 | 0.8523106 | 23.19255 | 187060.561 | 5.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6858139 | 18.66194 | 150518.745 | 98.77 | | ^3B1g | 2 | 0.6975739 | 18.98195 | 153099.783 | 98.58 | | ^3B1g | 3 | 0.8354490 | 22.73372 | 183359.868 | 1.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4154138 | 11.30398 | 91172.794 | 96.47 | | ^1B1u | 2 | 0.5830130 | 15.86459 | 127956.566 | 95.54 | | ^1B1u | 3 | 0.6169213 | 16.78728 | 135398.572 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3165534 | 8.61386 | 69475.445 | 99.41 | | ^3B1u | 2 | 0.3609326 | 9.82148 | 79215.545 | 99.37 | | ^3B1u | 3 | 0.5826289 | 15.85414 | 127872.254 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 | | ^1B2g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 | | ^1B2g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 | | ^3B2g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 | | ^3B2g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 | | ^1B3g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 | | ^1B3g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 | | ^3B3g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 | | ^3B3g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3999285 | 10.88261 | 87774.166 | 97.49 | | ^1Au | 2 | 0.4154141 | 11.30399 | 91172.848 | 96.47 | | ^1Au | 3 | 0.8511926 | 23.16213 | 186815.177 | 93.95 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3609327 | 9.82148 | 79215.561 | 99.37 | | ^3Au | 2 | 0.3943079 | 10.72966 | 86540.581 | 98.99 | | ^3Au | 3 | 0.8425404 | 22.92669 | 184916.251 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7877241668 2 ^1Ag -108.7028339324 3 ^1Ag -108.6906691835 1 ^3Ag -108.8296392635 2 ^3Ag -108.7203023648 3 ^3Ag -108.7069997579 1 ^1B3u -108.8673704323 2 ^1B3u -108.7483259870 3 ^1B3u -108.7407109010 1 ^3B3u -108.9552960565 2 ^3B3u -108.7698751477 3 ^3B3u -108.7443355392 1 ^1B2u -108.8673704323 2 ^1B2u -108.7483259870 3 ^1B2u -108.7407109010 1 ^3B2u -108.9552960565 2 ^3B2u -108.7698751477 3 ^3B2u -108.7443355392 1 ^1B1g -108.6906691733 2 ^1B1g -108.6850063421 3 ^1B1g -108.5303010233 1 ^3B1g -108.6967977925 2 ^3B1g -108.6850377141 3 ^3B1g -108.5471626216 1 ^1B1u -108.9671978438 2 ^1B1u -108.7995986421 3 ^1B1u -108.7656903666 1 ^3B1u -109.0660582381 2 ^3B1u -109.0216790775 3 ^3B1u -108.7999827962 1 ^1B2g -109.0131859130 2 ^1B2g -108.7033509458 3 ^1B2g -108.6371834767 1 ^3B2g -109.0626016693 2 ^3B2g -108.7129884563 3 ^3B2g -108.6490085569 1 ^1B3g -109.0131859130 2 ^1B3g -108.7033509458 3 ^1B3g -108.6371834767 1 ^3B3g -109.0626016693 2 ^3B3g -108.7129884563 3 ^3B3g -108.6490085569 1 ^1Au -108.9826831314 2 ^1Au -108.9671975937 3 ^1Au -108.5314190782 1 ^3Au -109.0216790031 2 ^3Au -108.9883037559 3 ^3Au -108.5400712202 Total SCF energy: -108.9946035315 Total RSTAR energy: -109.3826116610 Total CC3 energy: -109.4024762831 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5896328 | 16.04472 | 129409.431 | 92.03 | | ^1Ag | 2 | 0.6729706 | 18.31246 | 147699.965 | 91.23 | | ^1Ag | 3 | 0.6822045 | 18.56373 | 149726.577 | 94.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5485531 | 14.92689 | 120393.499 | 98.09 | | ^3Ag | 2 | 0.6579411 | 17.90349 | 144401.376 | 98.06 | | ^3Ag | 3 | 0.6675467 | 18.16487 | 146509.554 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 | | ^1B3u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 | | ^1B3u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 | | ^3B3u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 | | ^3B3u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 | | ^1B2u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 | | ^1B2u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 | | ^3B2u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 | | ^3B2u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6822010 | 18.56363 | 149725.812 | 93.51 | | ^1B1g | 2 | 0.6875457 | 18.70907 | 150898.841 | 94.16 | | ^1B1g | 3 | 0.7403424 | 20.14574 | 162486.380 | 1.40 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6763703 | 18.40497 | 148446.117 | 98.17 | | ^3B1g | 2 | 0.6876809 | 18.71275 | 150928.519 | 97.98 | | ^3B1g | 3 | 0.7156027 | 19.47254 | 157056.632 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4104420 | 11.16870 | 90081.615 | 95.96 | | ^1B1u | 2 | 0.5679557 | 15.45486 | 124651.876 | 94.98 | | ^1B1u | 3 | 0.6078897 | 16.54152 | 133416.367 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3171979 | 8.63139 | 69616.886 | 99.34 | | ^3B1u | 2 | 0.3596861 | 9.78756 | 78941.973 | 99.30 | | ^3B1u | 3 | 0.5776004 | 15.71731 | 126768.630 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 | | ^1B2g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 | | ^1B2g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 | | ^3B2g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 | | ^3B2g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 | | ^1B3g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 | | ^1B3g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 | | ^3B3g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 | | ^3B3g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3963247 | 10.78454 | 86983.215 | 97.30 | | ^1Au | 2 | 0.4104429 | 11.16872 | 90081.800 | 95.96 | | ^1Au | 3 | 0.8393378 | 22.83954 | 184213.347 | 91.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3596758 | 9.78728 | 78939.702 | 99.30 | | ^3Au | 2 | 0.3894089 | 10.59635 | 85465.369 | 98.81 | | ^3Au | 3 | 0.7927618 | 21.57215 | 173991.100 | 4.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8128435266 2 ^1Ag -108.7295057194 3 ^1Ag -108.7202717951 1 ^3Ag -108.8539231334 2 ^3Ag -108.7445351961 3 ^3Ag -108.7349296315 1 ^1B3u -108.8947996548 2 ^1B3u -108.7765403644 3 ^1B3u -108.7674410188 1 ^3B3u -108.9767102082 2 ^3B3u -108.7968307956 3 ^3B3u -108.7711353527 1 ^1B2u -108.8947996548 2 ^1B2u -108.7765403644 3 ^1B2u -108.7674410188 1 ^3B2u -108.9767102082 2 ^3B2u -108.7968307956 3 ^3B2u -108.7711353527 1 ^1B1g -108.7202752799 2 ^1B1g -108.7149305672 3 ^1B1g -108.6621338537 1 ^3B1g -108.7261060004 2 ^3B1g -108.7147953457 3 ^3B1g -108.6868736070 1 ^1B1u -108.9920342419 2 ^1B1u -108.8345205398 3 ^1B1u -108.7945865793 1 ^3B1u -109.0852784077 2 ^3B1u -109.0427901856 3 ^3B1u -108.8248758982 1 ^1B2g -109.0352744943 2 ^1B2g -108.7341208137 3 ^1B2g -108.6610074970 1 ^3B2g -109.0843005744 2 ^3B2g -108.7427663926 3 ^3B2g -108.6735799202 1 ^1B3g -109.0352744943 2 ^1B3g -108.7341208137 3 ^1B3g -108.6610074970 1 ^3B3g -109.0843005744 2 ^3B3g -108.7427663926 3 ^3B3g -108.6735799202 1 ^1Au -109.0061515923 2 ^1Au -108.9920334004 3 ^1Au -108.5631385081 1 ^3Au -109.0428005330 2 ^3Au -109.0130674073 3 ^3Au -108.6097144937 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 42483.778 10664.793 Date and time (Linux) : Fri Jan 24 10:43:10 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 48 minutes 9 seconds Total wall time used in DALTON: 2 hours 57 minutes 46 seconds Date and time (Linux) : Fri Jan 24 10:43:10 2020 Host name : nazare121