************************************************************************ *************** 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) : Wed Jan 22 23:43:39 2020 Host name : nazare080.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.58 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013262 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009854 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011625 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011009 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011139 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011106 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011109 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011109 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.769456918929 8.92D-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 -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617 0.77316056 1.12744913 1.25905411 1.61037875 2.45009554 2.86733651 2.93065616 2.96550423 3.22776058 4.10466038 6.45607556 6.65868223 7.08343149 7.10109470 8.77926066 8.81457107 8.87348455 9.36291730 2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260 2.51943722 3.14156314 3.35300590 6.86118227 6.86890121 8.62771445 8.70772563 9.06547779 9.46709530 10.83810212 25.85898362 3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260 2.51943722 3.14156314 3.35300590 6.86118227 6.86890121 8.62771445 8.70772563 9.06547779 9.46709530 10.83810212 25.85898362 4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149 8.77926066 8.87348455 10.52702269 5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122 1.06056422 1.22237512 1.42543405 2.79655881 2.86206326 3.05604988 3.12355537 3.31729280 4.69703933 5.21786589 6.85774316 7.16281580 7.72666179 8.13682465 8.92101168 9.12592108 9.34366954 6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626 3.13923182 3.32830756 4.19063226 7.44614470 8.44417641 8.61468989 8.82615067 9.23649154 10.59947184 14.29331683 26.09788917 7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626 3.13923182 3.32830756 4.19063226 7.44614470 8.44417641 8.61468989 8.82615067 9.23649154 10.59947184 14.29331683 26.09788917 8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465 9.12592108 9.34366954 11.18479882 E(LUMO) : 0.02290844 au (symmetry 6) - E(HOMO) : -0.50608025 au (symmetry 3) ------------------------------------------ gap : 0.52898868 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.557 0.292 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.769456918929 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.917605067077 @ Final gradient norm: 0.000000892471 Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187 2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916 3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425 4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203 5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720 6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274 7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743 8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442 9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385 10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801 11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801 12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387 13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894 14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894 15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623 16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518 17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518 18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749 19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078 20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078 21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059 22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697 23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697 24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697 25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255 26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510 27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404 28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255 29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404 30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105 Orbital 8 9 10 11 12 13 1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044 2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824 3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812 4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033 5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262 6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193 7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582 8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435 9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533 10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562 11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562 12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707 13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426 14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426 15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115 16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228 17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228 18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536 19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056 20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056 21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051 22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333 23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333 24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415 25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500 26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000 27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055 28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500 29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055 30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203 2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829 3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379 4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132 5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513 6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188 7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359 8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768 9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768 10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802 11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328 12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328 13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627 14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271 15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271 16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218 Orbital 8 9 10 11 1 N :px -0.0044 0.0000 -0.4158 -4.0947 2 N :px 0.2410 -0.0000 -0.0641 0.5815 3 N :px -0.8494 -0.0000 1.2243 5.2608 4 N :px 0.0143 -0.0000 0.0215 0.8289 5 N :dxz 0.2174 0.0000 -0.2725 0.2584 6 N :dxz -1.6334 -0.0000 1.6125 -1.0082 7 N :dxz 0.5060 0.0000 -0.1821 0.0826 8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581 9 N :fxyy -0.0009 0.0095 -0.0407 0.1581 10 N :fxzz 0.0395 -0.0000 0.1494 0.0279 11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284 12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284 13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584 14 N :g500 0.1059 -0.1408 -0.0194 0.1018 15 N :g500 0.1059 0.4224 -0.0194 0.1018 16 N :g500 0.0795 0.0000 -0.3468 0.1040 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203 2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829 3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379 4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132 5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513 6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188 7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359 8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768 9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768 10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802 11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328 12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328 13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627 14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271 15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271 16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218 Orbital 8 9 10 11 1 N :py -0.0044 0.0000 -0.4158 -4.0947 2 N :py 0.2410 -0.0000 -0.0641 0.5815 3 N :py -0.8494 -0.0000 1.2243 5.2608 4 N :py 0.0143 -0.0000 0.0215 0.8289 5 N :dyz 0.2174 0.0000 -0.2725 0.2584 6 N :dyz -1.6334 -0.0000 1.6125 -1.0082 7 N :dyz 0.5060 0.0000 -0.1821 0.0826 8 N :fxxy -0.0009 0.0095 -0.0407 0.1581 9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581 10 N :fyzz 0.0395 -0.0000 0.1494 0.0279 11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284 12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284 13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584 14 N :g500 0.1059 0.4224 -0.0194 0.1018 15 N :g500 0.1059 -0.1408 -0.0194 0.1018 16 N :g500 0.0795 0.0000 -0.3468 0.1040 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503 2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332 3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333 4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410 5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577 6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306 7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306 8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914 Orbital 8 1 N :dxy -2.3097 2 N :dxy 13.9894 3 N :dxy -0.7424 5 N :fxyz 0.0190 6 N :g500 -1.5494 7 N :g500 -1.5494 8 N :g500 -1.5672 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642 2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876 3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590 4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198 5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675 6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907 7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591 8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162 9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507 10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351 11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351 12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900 13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158 14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158 15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706 16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959 17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959 18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349 22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440 23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440 24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031 25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059 26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118 27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361 28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059 29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361 30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445 Orbital 8 9 10 11 12 1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978 2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178 3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034 4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528 5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114 6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782 7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511 8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252 9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973 10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690 11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690 12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607 13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250 14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250 15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690 16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904 17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904 18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798 19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175 20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175 21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176 22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579 23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579 24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561 25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593 26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187 27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141 28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593 29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141 30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910 2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310 3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475 4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131 5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965 6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634 7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457 8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705 9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705 10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069 11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744 12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744 13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288 14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367 15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367 16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580 Orbital 8 9 10 1 N :px 0.1608 0.0000 -0.2115 2 N :px 0.6204 -0.0000 0.1665 3 N :px -2.7356 0.0000 -0.3087 4 N :px -0.2435 -0.0000 -0.3045 5 N :dxz 0.0492 0.0000 0.9380 6 N :dxz 0.2868 -0.0000 -2.5750 7 N :dxz 1.3237 -0.0000 1.0275 8 N :fxxx -0.0068 0.0128 0.0019 9 N :fxyy -0.0068 -0.0383 0.0019 10 N :fxzz 0.0711 0.0000 0.0174 11 N :fxxx 0.3650 0.0046 0.0479 12 N :fxyy 0.3650 -0.0138 0.0479 13 N :fxzz -0.7279 -0.0000 -0.3906 14 N :g500 0.0281 -0.1477 0.0886 15 N :g500 0.0281 0.4432 0.0886 16 N :g500 0.0148 0.0000 0.4818 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910 2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310 3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475 4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131 5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965 6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634 7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457 8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705 9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705 10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069 11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744 12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744 13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288 14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367 15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367 16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580 Orbital 8 9 10 1 N :py 0.1608 -0.0000 -0.2115 2 N :py 0.6204 -0.0000 0.1665 3 N :py -2.7356 0.0000 -0.3087 4 N :py -0.2435 -0.0000 -0.3045 5 N :dyz 0.0492 0.0000 0.9380 6 N :dyz 0.2868 -0.0000 -2.5750 7 N :dyz 1.3237 0.0000 1.0275 8 N :fxxy -0.0068 -0.0383 0.0019 9 N :fyyy -0.0068 0.0128 0.0019 10 N :fyzz 0.0711 0.0000 0.0174 11 N :fxxy 0.3650 -0.0138 0.0479 12 N :fyyy 0.3650 0.0046 0.0479 13 N :fyzz -0.7279 -0.0000 -0.3906 14 N :g500 0.0281 0.4432 0.0886 15 N :g500 0.0281 -0.1477 0.0886 16 N :g500 0.0148 0.0000 0.4818 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711 2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190 3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226 4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389 5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729 6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557 7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557 8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651 Orbital 8 1 N :dxy -3.1658 2 N :dxy 17.1995 3 N :dxy -1.1740 5 N :fxyz -0.0430 6 N :g500 -1.8731 7 N :g500 -1.8731 8 N :g500 -1.7937 Total CPU time used in SIRIUS : 0.61 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7749 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7740 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 : -109.2928544393031984 Iter. 1: Coupled cluster CC2 energy : -109.2912922905698707 Iter. 2: Coupled cluster CC2 energy : -109.3133776797501753 Iter. 3: Coupled cluster CC2 energy : -109.3195820461907886 Iter. 4: Coupled cluster CC2 energy : -109.3195705901032539 Iter. 5: Coupled cluster CC2 energy : -109.3195890151590817 Iter. 6: Coupled cluster CC2 energy : -109.3196015571327138 Iter. 7: Coupled cluster CC2 energy : -109.3196050957880630 Iter. 8: Coupled cluster CC2 energy : -109.3196058833403015 Iter. 9: Coupled cluster CC2 energy : -109.3196054671428641 Iter. 10: Coupled cluster CC2 energy : -109.3196055021526547 Iter. 11: Coupled cluster CC2 energy : -109.3196054424622758 Iter. 12: Coupled cluster CC2 energy : -109.3196054390554792 CC2 energy converged to within 0.10D-07 is -109.319605439055 Final 2-norm of the CC vector function: 6.45981027D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total MP2 energy: -109.2928544393 Total CC2 energy: -109.3196054391 +--------------------------------------------+ ! 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 0.5452270971 14.8363840203 2 0.6483126379 17.6414842774 3 0.6556051847 17.8399245720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.774378341975691 @@ 1 2 -108.671292801179050 @@ 1 3 -108.664000254317244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9641 % Double Excitation Contribution : 7.0359 % ||T1||/||T2|| : 3.6350 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 | | 0.947886 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.062827 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116394 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192836 Printed all double excitations greater than 0.053050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2237 % Double Excitation Contribution : 5.7763 % ||T1||/||T2|| : 4.0388 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 | | -0.681070 | | 3 3 | 1 1 | 70 | | 0.681070 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.086839 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.082517 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.086839 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.082517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5935 % Double Excitation Contribution : 7.4065 % ||T1||/||T2|| : 3.5358 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 | | -0.599452 | | 2 2 | 1 1 | 55 | | 0.510962 | | 3 3 | 1 1 | 70 | | 0.510962 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.067422 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.062048 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.112741 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.067566 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.067422 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.062048 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.067566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054430 -------------------------- 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 0.5214469659 14.1892937349 2 0.6244616419 16.9924656618 3 0.6449254055 17.5493129968 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.798158473128979 @@ 1 2 -108.695143797168328 @@ 1 3 -108.674680033519053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5175 % Double Excitation Contribution (+/-): 0.9140 % / 1.5685 % ||T1||/||T2|| : 6.2675 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 | | 0.965349 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043579 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043579 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.037188 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056849 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution (+/-): 1.0712 % / 0.9014 % ||T1||/||T2|| : 7.0496 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 | | 0.589314 | | 3 3 | 1 1 | 70 | | 0.589314 | | 5 5 | 1 1 | 85 | | 0.447583 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.032695 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.032416 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.032695 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.032416 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.051916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1550 % Double Excitation Contribution (+/-): 0.3145 % / 1.5305 % ||T1||/||T2|| : 7.2938 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 | | -0.694815 | | 3 3 | 1 1 | 70 | | 0.694815 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031108 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.073352 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.034778 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.034778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027166 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4623985018 12.5825032912 2 0.5741443154 15.6232615572 3 0.6267422112 17.0545231087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.857206937232419 @@ 2 2 -108.745461123697567 @@ 2 3 -108.692863227886079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6474 % Double Excitation Contribution : 15.3526 % ||T1||/||T2|| : 2.3481 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 | | 0.895039 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.180060 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.118666 | | 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.095142 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.087584 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.220823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.184008 Printed all double excitations greater than 0.078365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0911 % Double Excitation Contribution : 3.9089 % ||T1||/||T2|| : 4.9581 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 | | 0.972054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070175 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050441 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047787 | | 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042657 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.047601 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.045020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2779 % Double Excitation Contribution : 6.7221 % ||T1||/||T2|| : 3.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.936404 | | 6 5 | 1 1 | 66 | | 0.193651 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.070115 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.061308 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.102455 | | 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.065432 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051854 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3888434246 10.5809678249 2 0.5558857268 15.1264200896 3 0.6201457527 16.8750243427 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.930762014434777 @@ 2 2 -108.763719712226873 @@ 2 3 -108.699459686364236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution (+/-): 0.8215 % / 2.4088 % ||T1||/||T2|| : 5.4733 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 | | 0.966835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.061271 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.080063 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.043685 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.043786 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.3806 % / 0.8207 % ||T1||/||T2|| : 9.0686 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 | | 0.964051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2624 % Double Excitation Contribution (+/-): 0.8572 % / 1.8804 % ||T1||/||T2|| : 5.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.954988 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038912 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040974 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.036194 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038338 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052901 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033091 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4623985018 12.5825032912 2 0.5741443154 15.6232615572 3 0.6267422112 17.0545231087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.857206937232419 @@ 3 2 -108.745461123697581 @@ 3 3 -108.692863227886065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6474 % Double Excitation Contribution : 15.3526 % ||T1||/||T2|| : 2.3481 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 | | 0.895039 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.220823 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.087584 | | 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.095142 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.118666 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.180060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.184008 Printed all double excitations greater than 0.078365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0911 % Double Excitation Contribution : 3.9089 % ||T1||/||T2|| : 4.9581 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 | | 0.972054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050441 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070175 | | 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042657 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047787 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.045020 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.047601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2779 % Double Excitation Contribution : 6.7221 % ||T1||/||T2|| : 3.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.936404 | | 7 5 | 1 1 | 66 | | 0.193651 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.061308 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.070115 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104253 | | 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.065432 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.102455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051854 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3888434246 10.5809678249 2 0.5558857268 15.1264200896 3 0.6201457527 16.8750243427 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.930762014434777 @@ 3 2 -108.763719712226887 @@ 3 3 -108.699459686364222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution (+/-): 0.8215 % / 2.4088 % ||T1||/||T2|| : 5.4733 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 | | 0.966835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062248 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.043786 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.043685 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.080063 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.061271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.3806 % / 0.8207 % ||T1||/||T2|| : 9.0686 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 | | 0.964051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2624 % Double Excitation Contribution (+/-): 0.8572 % / 1.8804 % ||T1||/||T2|| : 5.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.954988 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038912 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040974 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038338 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.036194 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051721 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033091 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6483121996 17.6414723519 2 0.6546329558 17.8134688773 3 0.9620967101 26.1799832269 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.671293239432885 @@ 4 2 -108.664972483237690 @@ 4 3 -108.357508728909991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4736 % Double Excitation Contribution : 7.5264 % ||T1||/||T2|| : 3.5052 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 | | 0.674711 | | 3 2 | 1 1 | 17 | | 0.674720 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.093110 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.059372 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.078980 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.078976 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.093106 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.059371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192326 Printed all double excitations greater than 0.054869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1929 % Double Excitation Contribution : 6.8071 % ||T1||/||T2|| : 3.7001 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 | | -0.677463 | | 3 2 | 1 1 | 17 | | 0.677476 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.080245 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054539 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.080246 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.080241 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.080242 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.054547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193073 Printed all double excitations greater than 0.052181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7536 % Double Excitation Contribution : 7.2464 % ||T1||/||T2|| : 3.5777 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 | | 0.959384 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.093868 | | 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.068494 | | 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.068494 | | 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.068806 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.104016 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.104016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053838 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6449276567 17.5493742531 2 0.6544870074 17.8094974196 3 0.9607593568 26.1435919919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.674677782392649 @@ 4 2 -108.665118431625316 @@ 4 3 -108.358846082229647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1555 % Double Excitation Contribution (+/-): 0.3145 % / 1.5300 % ||T1||/||T2|| : 7.2949 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 | | 0.694833 | | 3 2 | 1 1 | 17 | | 0.694800 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.040242 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.027685 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.033078 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033079 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040243 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8512 % Double Excitation Contribution (+/-): 0.3276 % / 1.8213 % ||T1||/||T2|| : 6.7481 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 | | 0.694211 | | 3 2 | 1 1 | 17 | | -0.694205 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.048453 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.030787 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.033776 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033776 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.048450 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.030789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5493 % Double Excitation Contribution (+/-): 0.7316 % / 1.7191 % ||T1||/||T2|| : 6.3091 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 | | 0.978848 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040432 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040432 | | 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.033286 | | 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.033286 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051983 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031309 ******************************************************************************* -------------------------- 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 0.2747278381 7.4757247551 2 0.3997406162 10.8774954918 3 0.5401420257 14.6980121884 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.044877600977742 @@ 5 2 -108.919864822853128 @@ 5 3 -108.779463413386665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1539 % Double Excitation Contribution : 2.8461 % ||T1||/||T2|| : 5.8426 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 | | -0.690076 | | 7 3 | 1 1 | 73 | | 0.690076 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.040320 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.040320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4616 % Double Excitation Contribution : 3.5384 % ||T1||/||T2|| : 5.2212 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 | | -0.387640 | | 5 1 | 2 2 | 30 | | -0.363794 | | 6 2 | 1 1 | 57 | | 0.568322 | | 7 3 | 1 1 | 73 | | 0.568322 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.043379 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.043379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5415 % Double Excitation Contribution : 6.4585 % ||T1||/||T2|| : 3.8057 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 | | 0.893889 | | 6 2 | 1 1 | 57 | | 0.216657 | | 7 3 | 1 1 | 73 | | 0.216657 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052322 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.079741 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105041 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050827 ******************************************************************************* -------------------------- 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 0.1653245586 4.4987100834 2 0.2086973600 5.6789440469 3 0.4568902622 12.4326164657 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.154280880454763 @@ 5 2 -109.110908079041764 @@ 5 3 -108.862715176884834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3699 % Double Excitation Contribution (+/-): 0.2153 % / 0.4147 % ||T1||/||T2|| : 12.5585 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 | | 0.689915 | | 7 3 | 1 1 | 73 | | 0.689915 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003354 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003354 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003201 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006564 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006268 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005665 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003201 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006564 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006268 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005665 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013522 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006472 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008119 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011436 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006477 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007401 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003375 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009641 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.011436 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011106 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006477 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007859 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007401 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004563 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007570 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005756 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003643 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003206 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003300 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003457 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013522 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006472 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008119 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003375 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003443 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003443 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004986 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003597 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003717 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008669 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003542 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003480 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005440 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008669 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005440 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003572 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007261 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004160 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005386 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007136 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005065 | | 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003451 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003482 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005026 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008692 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006284 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003561 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008692 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006284 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006777 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003991 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004013 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004986 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003597 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008669 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003717 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005440 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008669 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003542 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003480 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005440 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003572 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003717 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008692 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006284 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004160 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005386 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007136 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005065 | | 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | 0.003451 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006777 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003561 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003991 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.004013 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003482 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005026 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008692 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006284 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007261 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009641 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011106 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007859 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004563 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007570 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005756 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003643 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003206 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003300 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.1635 % / 0.5065 % ||T1||/||T2|| : 12.1764 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 | | 0.693357 | | 7 3 | 1 1 | 73 | | -0.693357 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003482 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006636 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006557 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005728 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003482 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006636 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006557 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005728 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013922 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006757 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008233 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010748 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013055 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.008671 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005326 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003339 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009012 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006701 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003346 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004249 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003783 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003856 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004236 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010862 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010748 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007713 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013055 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007534 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008671 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005326 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009012 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006701 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004249 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003783 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003856 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004236 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.013922 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006757 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008233 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003339 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003346 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004903 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003612 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003290 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008568 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003723 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003588 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005418 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003704 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008127 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004378 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005364 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007451 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005036 | | 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003511 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003850 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003927 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005552 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008380 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006166 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003326 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004903 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003612 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003290 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008568 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003723 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003588 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005418 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003704 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003326 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004378 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.005364 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007451 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005036 | | 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | -0.003511 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003850 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003927 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005552 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008380 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006166 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008127 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004726 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004134 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004083 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004567 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004222 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004726 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004134 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010862 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007713 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007534 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004083 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004567 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution (+/-): 0.5631 % / 1.1098 % ||T1||/||T2|| : 7.6665 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 | | 0.838839 | | 5 1 | 2 2 | 30 | | 0.475108 | | 5 1 | 3 2 | 31 | | 0.212109 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043861 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043861 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034658 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420970925 6.5877969990 2 0.5295410629 14.4095453183 3 0.6762221163 18.4009398187 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.077508346596446 @@ 6 2 -108.790064376126551 @@ 6 3 -108.643383322724759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0860 % Double Excitation Contribution : 5.9140 % ||T1||/||T2|| : 3.9886 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 | | 0.957453 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125193 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.103658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0787 % Double Excitation Contribution : 2.9213 % ||T1||/||T2|| : 5.7647 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 | | 0.871979 | | 5 2 | 2 1 | 34 | | 0.401188 | | 5 2 | 3 1 | 35 | | 0.201855 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 | | 5 2 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 | | 5 2 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 | | 5 2 1 1 | 4 1 2 1 | 32 1 | 32 | -0.009522 | | 5 2 1 1 | 5 1 2 1 | 33 1 | 33 | 0.016413 | | 5 2 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006938 | | 5 2 1 1 | 11 1 2 1 | 39 1 | 39 | 0.008004 | | 5 2 1 1 | 24 2 1 1 | 24 2 | 139 | 0.007325 | | 5 2 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 | | 5 2 1 1 | 3 6 1 2 | 3 21 | 2303 | -0.010231 | | 5 2 1 1 | 4 6 1 2 | 4 21 | 2304 | -0.009801 | | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 | | 6 2 2 1 | 2 1 1 1 | 58 1 | 58 | 0.016413 | | 6 2 2 1 | 4 1 1 1 | 60 1 | 60 | 0.008004 | | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 | | 6 2 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 | | 7 2 3 1 | 12 6 1 2 | 84 21 | 2384 | -0.010698 | | 7 2 3 1 | 13 6 1 2 | 85 21 | 2385 | -0.016625 | | 7 2 3 1 | 15 6 1 2 | 87 21 | 2387 | 0.009635 | | 1 2 5 1 | 26 1 1 1 | 114 1 | 114 | 0.007325 | | 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | -0.012115 | | 1 2 5 1 | 27 5 1 2 | 115 20 | 2300 | -0.016731 | | 1 2 5 1 | 1 6 1 2 | 89 21 | 2389 | -0.007139 | | 1 2 5 1 | 2 6 1 2 | 90 21 | 2390 | -0.008032 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 | | 1 2 5 1 | 6 8 1 2 | 94 23 | 2624 | -0.007330 | | 5 1 1 2 | 25 10 2 1 | 53 40 | 4538 | 0.007829 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.033479 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.008477 | | 5 1 1 2 | 6 11 2 1 | 34 41 | 4634 | 0.007553 | | 5 1 1 2 | 22 11 2 1 | 50 41 | 4650 | -0.009682 | | 5 1 1 2 | 25 11 2 1 | 53 41 | 4653 | 0.008012 | | 5 1 1 2 | 27 11 2 1 | 55 41 | 4655 | -0.008747 | | 5 1 1 2 | 16 12 1 1 | 16 42 | 4731 | 0.007397 | | 5 1 1 2 | 21 12 2 1 | 49 42 | 4764 | 0.014289 | | 5 1 1 2 | 2 22 1 1 | 2 52 | 5867 | -0.016109 | | 5 1 1 2 | 3 22 1 1 | 3 52 | 5868 | -0.019058 | | 5 1 1 2 | 5 22 1 1 | 5 52 | 5870 | 0.015528 | | 5 1 1 2 | 7 22 1 1 | 7 52 | 5872 | -0.009307 | | 5 1 1 2 | 8 22 1 1 | 8 52 | 5873 | -0.009686 | | 6 1 2 2 | 14 10 1 1 | 70 40 | 4555 | 0.007222 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.023099 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.019215 | | 7 1 3 2 | 12 10 1 1 | 84 40 | 4569 | 0.014180 | | 7 1 3 2 | 14 10 1 1 | 86 40 | 4571 | -0.020795 | | 7 1 3 2 | 15 10 1 1 | 87 40 | 4572 | -0.018733 | | 7 1 3 2 | 16 10 1 1 | 88 40 | 4573 | -0.007684 | | 7 1 3 2 | 3 11 1 1 | 75 41 | 4675 | -0.008371 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.019451 | | 7 1 3 2 | 12 22 1 1 | 84 52 | 5949 | 0.007143 | | 1 1 5 2 | 1 10 1 1 | 89 40 | 4574 | 0.020263 | | 1 1 5 2 | 2 10 1 1 | 90 40 | 4575 | 0.007360 | | 1 1 5 2 | 3 10 1 1 | 91 40 | 4576 | -0.010591 | | 1 1 5 2 | 4 10 1 1 | 92 40 | 4577 | -0.009317 | | 1 1 5 2 | 21 10 1 1 | 109 40 | 4594 | 0.011265 | | 1 1 5 2 | 27 11 1 1 | 115 41 | 4715 | -0.007456 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.020466 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.015726 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.019490 | | 6 1 1 1 | 3 2 1 1 | 3 2 | 9401 | 0.006899 | | 6 1 1 1 | 15 3 2 1 | 31 3 | 9512 | -0.007902 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.020720 | | 6 1 1 1 | 3 18 1 2 | 3 45 | 12970 | 0.007715 | | 6 1 1 1 | 4 18 1 2 | 4 45 | 12971 | -0.007975 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.033997 | | 6 1 1 1 | 2 18 2 2 | 18 45 | 12985 | -0.008397 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.008814 | | 6 1 1 1 | 5 18 2 2 | 21 45 | 12988 | -0.010686 | | 6 1 1 1 | 16 19 1 2 | 16 46 | 13066 | 0.020883 | | 6 1 1 1 | 2 19 2 2 | 18 46 | 13068 | 0.012081 | | 6 1 1 1 | 15 19 2 2 | 31 46 | 13081 | 0.017494 | | 6 1 1 1 | 3 20 2 2 | 19 47 | 13152 | 0.012653 | | 6 1 1 1 | 6 20 2 2 | 22 47 | 13155 | 0.008600 | | 6 1 1 1 | 5 22 2 2 | 21 49 | 13320 | 0.009012 | | 6 1 1 1 | 7 24 2 2 | 23 51 | 13488 | 0.007108 | | 6 1 1 1 | 10 24 2 2 | 26 51 | 13491 | 0.007301 | | 5 1 2 1 | 23 1 1 1 | 55 1 | 9370 | -0.008575 | | 5 1 2 1 | 24 1 1 1 | 56 1 | 9371 | 0.007597 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.020167 | | 5 1 2 1 | 20 23 1 1 | 52 23 | 11193 | 0.009112 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.015517 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.022133 | | 5 1 2 1 | 15 17 1 2 | 47 44 | 12931 | -0.015912 | | 5 1 2 1 | 13 18 1 2 | 45 45 | 13012 | 0.007185 | | 5 1 2 1 | 16 18 1 2 | 48 45 | 13015 | -0.008189 | | 5 1 2 1 | 1 19 1 2 | 33 46 | 13083 | 0.009725 | | 5 1 2 1 | 13 20 1 2 | 45 47 | 13178 | 0.015354 | | 5 1 2 1 | 15 20 1 2 | 47 47 | 13180 | 0.009904 | | 5 1 2 1 | 28 20 1 2 | 60 47 | 13193 | 0.013690 | | 5 1 2 1 | 18 23 1 2 | 50 50 | 13432 | -0.009549 | | 5 1 2 1 | 17 24 1 2 | 49 51 | 13514 | 0.008217 | | 5 1 2 1 | 19 24 1 2 | 51 51 | 13516 | 0.006975 | | 8 1 3 1 | 2 20 1 2 | 62 47 | 13195 | 0.007873 | | 8 1 3 1 | 4 24 1 2 | 64 51 | 13529 | 0.007778 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.021846 | | 2 1 5 1 | 3 17 1 2 | 71 44 | 12955 | 0.009276 | | 2 1 5 1 | 4 18 1 2 | 72 45 | 13039 | 0.009594 | | 2 1 5 1 | 5 18 1 2 | 73 45 | 13040 | 0.012589 | | 2 1 5 1 | 9 18 1 2 | 77 45 | 13044 | -0.008006 | | 2 1 5 1 | 7 20 1 2 | 75 47 | 13208 | 0.007129 | | 2 1 5 1 | 9 22 1 2 | 77 49 | 13376 | -0.007987 | | 2 1 5 1 | 12 22 1 2 | 80 49 | 13379 | -0.009118 | | 2 1 5 1 | 11 24 1 2 | 79 51 | 13544 | 0.008378 | | 2 2 5 2 | 15 1 1 1 | 83 55 | 13880 | 0.007123 | | 6 3 1 3 | 12 15 2 1 | 28 84 | 16232 | -0.007123 | | 2 3 5 3 | 14 13 1 1 | 82 82 | 16120 | 0.009012 | | 6 5 1 5 | 11 11 1 1 | 11 95 | 17128 | -0.007694 | | 7 4 1 1 | 1 1 2 1 | 17 1 | 18628 | -0.007445 | | 8 3 1 1 | 8 11 1 2 | 8 26 | 24501 | -0.009844 | | 8 3 1 1 | 4 13 2 2 | 12 28 | 24617 | 0.013662 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.023415 | | 7 3 2 1 | 3 10 1 2 | 19 25 | 24456 | -0.008964 | | 7 3 2 1 | 2 11 1 2 | 18 26 | 24511 | 0.008533 | | 7 3 2 1 | 3 12 1 2 | 19 27 | 24568 | -0.007471 | | 6 3 3 1 | 7 9 1 2 | 39 24 | 24420 | 0.013441 | | 6 3 3 1 | 8 9 1 2 | 40 24 | 24421 | -0.007120 | | 6 3 3 1 | 9 9 1 2 | 41 24 | 24422 | 0.007256 | | 6 3 3 1 | 11 11 1 2 | 43 26 | 24536 | -0.017657 | | 6 3 3 1 | 1 12 1 2 | 33 27 | 24582 | 0.007495 | | 4 3 5 1 | 1 9 1 2 | 49 24 | 24430 | -0.010525 | | 4 3 5 1 | 2 10 1 2 | 50 25 | 24487 | 0.007277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.006837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7379 % Double Excitation Contribution : 5.2621 % ||T1||/||T2|| : 4.2431 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 | | -0.398429 | | 5 2 | 2 1 | 34 | | 0.871237 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.091233 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.045887 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.080817 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.049144 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.050549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045878 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060993953 5.6082498306 2 0.4875431970 13.2667252516 3 0.6633936639 18.0518598712 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.113506043768155 @@ 6 2 -108.832062242089805 @@ 6 3 -108.656211775140378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3966 % Double Excitation Contribution (+/-): 0.4989 % / 1.1045 % ||T1||/||T2|| : 7.8336 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 | | 0.977399 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.039716 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050840 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.039619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2357 % Double Excitation Contribution (+/-): 0.1903 % / 0.5740 % ||T1||/||T2|| : 11.3950 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 | | 0.825117 | | 5 2 | 2 1 | 34 | | 0.480859 | | 5 2 | 3 1 | 35 | | 0.245033 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 | | 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007101 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.003925 | | 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003638 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007101 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 | | 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.003666 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.007950 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.005012 | | 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003638 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | -0.003814 | | 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.004086 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003728 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.003876 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015259 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004680 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003708 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007068 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005525 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007486 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.010141 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.010084 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.006237 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.008362 | | 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | -0.004172 | | 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | -0.004784 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005360 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005250 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008193 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.004733 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005625 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.006005 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.004166 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005984 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.010116 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009278 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.003822 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.006622 | | 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | -0.004205 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005283 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.003600 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.005950 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.007040 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.003668 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.004905 | | 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.004038 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008977 | | 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004199 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003634 | | 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.003636 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003716 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004403 | | 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.003964 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.007820 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.004766 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.004788 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.006928 | | 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.004702 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004325 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.004315 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008129 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.005420 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005923 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.005320 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.004040 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004108 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | -0.003662 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.003745 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.003814 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.009974 | | 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.006172 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.006362 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.008730 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.006596 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.004267 | | 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004114 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.004758 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006833 | | 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | 0.003830 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004640 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.006521 | | 5 1 2 1 | 17 24 1 2 | 49 51 | (-) 13514 | -0.003551 | | 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003878 | | 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003964 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.012241 | | 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.004843 | | 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.004687 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.005527 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.004597 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007256 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.005816 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007844 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004697 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004217 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.005826 | | 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.003583 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007434 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004210 | | 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004686 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | -0.003818 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004108 | | 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003617 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004403 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.008732 | | 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.004090 | | 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003659 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005419 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.006050 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.006882 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.005056 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010934 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.003844 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004185 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004140 | | 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003958 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.003774 | | 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003579 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008080 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005098 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.003732 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003868 | | 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.004038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.5392 % / 1.2570 % ||T1||/||T2|| : 7.3941 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 | | -0.500106 | | 5 2 | 2 1 | 34 | | 0.808544 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.035307 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.035433 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.040513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 ******************************************************************************* -------------------------- 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. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420970925 6.5877969990 2 0.5295410629 14.4095453183 3 0.6762221163 18.4009398187 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.077508346596446 @@ 7 2 -108.790064376126566 @@ 7 3 -108.643383322724773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0860 % Double Excitation Contribution : 5.9140 % ||T1||/||T2|| : 3.9886 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 | | 0.957453 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.103658 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0787 % Double Excitation Contribution : 2.9213 % ||T1||/||T2|| : 5.7647 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 | | 0.871979 | | 5 3 | 2 1 | 42 | | 0.401188 | | 5 3 | 3 1 | 43 | | 0.201855 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 | | 5 3 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 | | 5 3 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 | | 5 3 1 1 | 3 1 2 1 | 31 1 | 31 | 0.016413 | | 5 3 1 1 | 5 1 2 1 | 33 1 | 33 | 0.008004 | | 5 3 1 1 | 12 1 2 1 | 40 1 | 40 | -0.009522 | | 5 3 1 1 | 13 1 2 1 | 41 1 | 41 | -0.016413 | | 5 3 1 1 | 14 1 2 1 | 42 1 | 42 | -0.006938 | | 5 3 1 1 | 19 1 2 1 | 47 1 | 47 | -0.008004 | | 5 3 1 1 | 7 2 1 1 | 7 2 | 122 | -0.007325 | | 5 3 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 | | 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | -0.012115 | | 5 3 1 1 | 8 6 1 2 | 8 21 | 2308 | -0.016731 | | 5 3 1 1 | 11 6 1 2 | 11 21 | 2311 | -0.010231 | | 5 3 1 1 | 12 6 1 2 | 12 21 | 2312 | -0.009801 | | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 | | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 | | 6 3 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 | | 1 3 5 1 | 24 1 1 1 | 112 1 | 112 | 0.007325 | | 1 3 5 1 | 4 6 1 2 | 92 21 | 2392 | -0.010698 | | 1 3 5 1 | 5 6 1 2 | 93 21 | 2393 | -0.016625 | | 1 3 5 1 | 7 6 1 2 | 95 21 | 2395 | 0.009635 | | 1 3 5 1 | 9 6 1 2 | 97 21 | 2397 | -0.007139 | | 1 3 5 1 | 10 6 1 2 | 98 21 | 2398 | -0.008032 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 | | 1 3 5 1 | 14 8 1 2 | 102 23 | 2632 | -0.007330 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.023099 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.019215 | | 5 1 1 3 | 8 14 1 1 | 8 52 | 5873 | -0.014180 | | 5 1 1 3 | 10 14 1 1 | 10 52 | 5875 | -0.020795 | | 5 1 1 3 | 11 14 1 1 | 11 52 | 5876 | -0.018733 | | 5 1 1 3 | 12 14 1 1 | 12 52 | 5877 | 0.007684 | | 5 1 1 3 | 13 14 1 1 | 13 52 | 5878 | 0.020263 | | 5 1 1 3 | 14 14 1 1 | 14 52 | 5879 | -0.007360 | | 5 1 1 3 | 15 14 1 1 | 15 52 | 5880 | -0.010591 | | 5 1 1 3 | 16 14 1 1 | 16 52 | 5881 | -0.009317 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.033479 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.008477 | | 5 1 1 3 | 3 15 2 1 | 31 53 | 6011 | -0.007456 | | 5 1 1 3 | 27 15 2 1 | 55 53 | 6035 | -0.007397 | | 6 1 2 3 | 5 3 1 1 | 61 41 | 4661 | 0.007143 | | 6 1 2 3 | 9 14 1 1 | 65 52 | 5930 | 0.007553 | | 7 1 3 3 | 12 13 1 1 | 84 51 | 5834 | 0.007829 | | 7 1 3 3 | 7 14 1 1 | 79 52 | 5944 | -0.008371 | | 7 1 3 3 | 8 15 1 1 | 80 53 | 6060 | 0.014289 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.020466 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.015726 | | 1 1 5 3 | 6 2 1 1 | 94 40 | 4579 | -0.016109 | | 1 1 5 3 | 7 2 1 1 | 95 40 | 4580 | -0.019058 | | 1 1 5 3 | 9 2 1 1 | 97 40 | 4582 | 0.015528 | | 1 1 5 3 | 11 2 1 1 | 99 40 | 4584 | -0.009307 | | 1 1 5 3 | 12 2 1 1 | 100 40 | 4585 | -0.009686 | | 1 1 5 3 | 13 13 1 1 | 101 51 | 5851 | 0.007222 | | 1 1 5 3 | 25 13 1 1 | 113 51 | 5863 | 0.011265 | | 1 1 5 3 | 1 14 1 1 | 89 52 | 5954 | 0.009682 | | 1 1 5 3 | 4 14 1 1 | 92 52 | 5957 | 0.008012 | | 1 1 5 3 | 6 14 1 1 | 94 52 | 5959 | -0.008747 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.019451 | | 6 4 1 1 | 16 1 2 1 | 32 1 | 9347 | -0.007445 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.019490 | | 7 1 1 1 | 3 2 1 1 | 3 2 | 13883 | 0.006899 | | 7 1 1 1 | 15 3 2 1 | 31 3 | 13994 | -0.007902 | | 7 1 1 1 | 1 18 2 2 | 17 45 | 17466 | 0.009012 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.020167 | | 5 1 3 1 | 12 23 1 1 | 52 23 | 15675 | 0.009112 | | 5 1 3 1 | 6 19 1 2 | 46 46 | 17578 | -0.007123 | | 3 1 5 1 | 2 1 1 1 | 70 1 | 13867 | -0.008575 | | 3 1 5 1 | 3 1 1 1 | 71 1 | 13868 | 0.007597 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.015517 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.022133 | | 7 2 1 2 | 14 1 2 1 | 30 55 | 18309 | -0.015912 | | 7 2 1 2 | 1 2 1 1 | 1 56 | 18363 | -0.008397 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.008814 | | 7 2 1 2 | 4 2 1 1 | 4 56 | 18366 | -0.010686 | | 7 2 1 2 | 12 2 2 1 | 28 56 | 18390 | 0.007185 | | 7 2 1 2 | 15 2 2 1 | 31 56 | 18393 | -0.008189 | | 7 2 1 2 | 1 3 1 1 | 1 57 | 18446 | 0.009725 | | 7 2 1 2 | 14 3 1 1 | 14 57 | 18459 | 0.020883 | | 7 2 1 2 | 16 3 1 1 | 16 57 | 18461 | 0.012081 | | 7 2 1 2 | 2 4 1 1 | 2 58 | 18530 | 0.012653 | | 7 2 1 2 | 5 4 1 1 | 5 58 | 18533 | 0.008600 | | 7 2 1 2 | 12 4 2 1 | 28 58 | 18556 | 0.013690 | | 7 2 1 2 | 14 4 2 1 | 30 58 | 18558 | 0.007873 | | 7 2 1 2 | 4 6 1 1 | 4 60 | 18698 | -0.009012 | | 7 2 1 2 | 6 8 1 1 | 6 62 | 18866 | 0.007108 | | 7 2 1 2 | 9 8 1 1 | 9 62 | 18869 | 0.007301 | | 7 2 1 2 | 16 8 2 1 | 32 62 | 18892 | 0.007778 | | 8 2 2 2 | 1 7 1 1 | 33 61 | 18810 | -0.009549 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.020720 | | 5 2 3 2 | 14 1 1 1 | 54 55 | 18333 | 0.007715 | | 5 2 3 2 | 15 1 1 1 | 55 55 | 18334 | -0.007975 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.021846 | | 5 2 3 2 | 15 2 1 1 | 55 56 | 18417 | 0.009594 | | 5 2 3 2 | 16 2 1 1 | 56 56 | 18418 | 0.012589 | | 5 2 3 2 | 20 2 1 1 | 60 56 | 18422 | -0.008006 | | 5 2 3 2 | 3 4 1 1 | 43 58 | 18571 | 0.015354 | | 5 2 3 2 | 5 4 1 1 | 45 58 | 18573 | 0.009904 | | 5 2 3 2 | 18 4 1 1 | 58 58 | 18586 | 0.007129 | | 5 2 3 2 | 20 6 1 1 | 60 60 | 18754 | -0.007987 | | 5 2 3 2 | 23 6 1 1 | 63 60 | 18757 | -0.009118 | | 5 2 3 2 | 7 8 1 1 | 47 62 | 18907 | 0.008217 | | 5 2 3 2 | 9 8 1 1 | 49 62 | 18909 | 0.006975 | | 5 2 3 2 | 22 8 1 1 | 62 62 | 18922 | 0.008378 | | 5 2 3 2 | 26 12 1 1 | 66 66 | 19258 | -0.007123 | | 3 2 5 2 | 1 1 1 1 | 69 55 | 18348 | 0.009276 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.033997 | | 3 2 5 2 | 14 2 1 1 | 82 56 | 18444 | 0.017494 | | 7 5 1 5 | 11 11 1 1 | 11 95 | 21610 | -0.007694 | | 8 1 1 2 | 2 19 1 1 | 2 49 | 25783 | 0.007277 | | 8 1 1 2 | 4 21 2 1 | 12 51 | 25905 | 0.007495 | | 7 1 2 2 | 2 18 1 1 | 18 48 | 25743 | 0.013441 | | 7 1 2 2 | 3 18 1 1 | 19 48 | 25744 | -0.007120 | | 7 1 2 2 | 4 18 1 1 | 20 48 | 25745 | 0.007256 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.023415 | | 7 1 2 2 | 11 18 1 1 | 27 48 | 25752 | -0.008964 | | 7 1 2 2 | 2 19 1 1 | 18 49 | 25799 | -0.008533 | | 7 1 2 2 | 11 20 1 1 | 27 50 | 25864 | -0.007471 | | 7 1 2 2 | 4 21 1 1 | 20 51 | 25913 | 0.013662 | | 6 1 3 2 | 11 19 1 1 | 43 49 | 25824 | -0.009844 | | 4 1 5 2 | 1 17 1 1 | 49 47 | 25718 | 0.010525 | | 4 1 5 2 | 3 19 1 1 | 51 49 | 25832 | -0.017657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.006837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7379 % Double Excitation Contribution : 5.2621 % ||T1||/||T2|| : 4.2431 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 | | -0.398429 | | 5 3 | 2 1 | 42 | | 0.871237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.091233 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.045887 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.080817 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.049144 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.050549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045878 ******************************************************************************* -------------------------- 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. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060993953 5.6082498306 2 0.4875431970 13.2667252516 3 0.6633936639 18.0518598712 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.113506043768155 @@ 7 2 -108.832062242089819 @@ 7 3 -108.656211775140392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3966 % Double Excitation Contribution (+/-): 0.4989 % / 1.1045 % ||T1||/||T2|| : 7.8336 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 | | 0.977399 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.039619 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050840 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.039716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2357 % Double Excitation Contribution (+/-): 0.1903 % / 0.5740 % ||T1||/||T2|| : 11.3950 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 | | 0.825117 | | 5 3 | 2 1 | 42 | | 0.480859 | | 5 3 | 3 1 | 43 | | 0.245033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 | | 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007101 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007101 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.003925 | | 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003638 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | -0.003814 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 | | 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003638 | | 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.003666 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.007950 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.005012 | | 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.004086 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003728 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.003732 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008193 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.006005 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.004166 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005984 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.010116 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.006622 | | 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | -0.004205 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005283 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015259 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004680 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003708 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.003600 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.003822 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.003876 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007068 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.007040 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.004905 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007486 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.010084 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.008362 | | 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | -0.004784 | | 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005250 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.004733 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005625 | | 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.004038 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009278 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004403 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008977 | | 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004199 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003634 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004108 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.009974 | | 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.006172 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.003814 | | 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.003636 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003716 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004403 | | 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.003964 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.006362 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.008730 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.006596 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.004267 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.004788 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.006928 | | 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.004702 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004325 | | 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004114 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.004758 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.004315 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006833 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.005420 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005923 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.005320 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.004040 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005419 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.006521 | | 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003878 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004108 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | -0.003662 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.003745 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003659 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003964 | | 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | 0.003830 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.008732 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.007820 | | 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.004090 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.012241 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.005527 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.004597 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007256 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.005816 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007844 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004697 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004217 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.005826 | | 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.003583 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004640 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007434 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004210 | | 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004686 | | 5 2 3 2 | 7 8 1 1 | 47 62 | (-) 18907 | -0.003551 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | -0.003818 | | 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.004843 | | 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.004687 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.004766 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.006050 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008129 | | 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003617 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003868 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005360 | | 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003579 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010934 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.003844 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004185 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004140 | | 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003958 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.003774 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.006882 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.005056 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.005950 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.003668 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.004038 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005098 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005525 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.010141 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.006237 | | 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | 0.004172 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.5392 % / 1.2570 % ||T1||/||T2|| : 7.3941 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 | | -0.500106 | | 5 3 | 2 1 | 42 | | 0.808544 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.035307 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.040513 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.035433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2481691806 6.7530269237 2 0.2747279251 7.4757271235 3 0.7628885251 20.7592527649 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.071436258407758 @@ 8 2 -109.044877513941060 @@ 8 3 -108.556716913989547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6146 % Double Excitation Contribution : 2.3854 % ||T1||/||T2|| : 6.3970 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 | | 0.690039 | | 7 2 | 1 1 | 17 | | -0.690035 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007204 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007204 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006416 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006416 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.013276 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013429 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.011406 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.013276 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013429 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.011407 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008396 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026750 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019924 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017274 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008545 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008247 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009967 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008340 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023005 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023904 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017370 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008672 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008247 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008597 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006489 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010611 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008330 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026750 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019924 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017274 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008546 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008246 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008595 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006489 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009967 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008340 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006284 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010612 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008331 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006284 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008397 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023006 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023904 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017370 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008672 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008246 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010167 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007397 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018314 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007474 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011202 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018315 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011202 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007776 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007474 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007852 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007852 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018166 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018166 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012765 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012764 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010167 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007397 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007474 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007474 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018314 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011202 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018315 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011202 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007775 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018167 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007852 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007852 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018167 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012765 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012764 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008396 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008246 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006892 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010959 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006882 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008246 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006754 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008596 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006317 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006632 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007110 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006489 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010003 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010314 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008396 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008247 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010003 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006883 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010313 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006893 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008247 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006754 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008596 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006316 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006631 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007110 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006489 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.006178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1540 % Double Excitation Contribution : 2.8460 % ||T1||/||T2|| : 5.8427 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 | | 0.690074 | | 7 2 | 1 1 | 17 | | 0.690079 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040319 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5309 % Double Excitation Contribution : 5.4691 % ||T1||/||T2|| : 4.1575 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 | | 0.677984 | | 7 2 | 2 1 | 18 | | 0.678039 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.059683 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.069518 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.059676 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046772 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086967949 5.6789286693 2 0.2459742551 6.6932999617 3 0.7587125481 20.6456186501 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.110908644159153 @@ 8 2 -109.073631183941842 @@ 8 3 -108.560892890998815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3301 % Double Excitation Contribution (+/-): 0.1635 % / 0.5065 % ||T1||/||T2|| : 12.1764 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 | | 0.693363 | | 7 2 | 1 1 | 17 | | 0.693353 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.003482 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.003482 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006636 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006557 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005728 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006636 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006557 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005728 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.011222 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009172 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007843 | | 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003609 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005174 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004225 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013445 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010641 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009061 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004496 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003958 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003365 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.011223 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.009172 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007844 | | 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003609 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005174 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004225 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003958 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003365 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010861 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013444 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007713 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010641 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007534 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009061 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004496 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004902 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003612 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008568 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005418 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003723 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003588 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003704 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003292 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008127 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004378 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.005365 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.007451 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005036 | | 5 4 2 2 | 4 3 1 1 | 36 33 | (+) 8902 | 0.003511 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003849 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003326 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003926 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005551 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004566 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008381 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006166 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004902 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003612 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003292 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003722 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003588 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008568 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005418 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003704 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008381 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004378 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.005365 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.007451 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005036 | | 7 1 1 2 | 4 11 2 1 | 20 41 | (+) 16273 | 0.003511 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003849 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003927 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005552 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003326 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004566 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006166 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008127 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004726 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004134 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005218 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003332 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004083 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003339 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004222 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003346 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003603 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003383 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003671 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004726 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004134 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007534 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004083 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003602 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003384 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003332 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003672 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003339 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004222 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003346 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010862 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007714 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1224 % Double Excitation Contribution (+/-): 0.1980 % / 0.6796 % ||T1||/||T2|| : 10.6277 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 | | -0.695210 | | 7 2 | 1 1 | 17 | | 0.695217 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.020058 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.020058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4504 % Double Excitation Contribution (+/-): 0.3529 % / 1.1967 % ||T1||/||T2|| : 7.9708 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 | | 0.688096 | | 7 2 | 2 1 | 18 | | 0.688099 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.025823 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.030672 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.025822 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.030674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024896 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 : -109.3196054390554792 Iter. 1: Coupled cluster CCSD energy : -109.1723723245080606 Iter. 2: Coupled cluster CCSD energy : -109.2233400975140256 Iter. 3: Coupled cluster CCSD energy : -109.2280811657107762 Iter. 4: Coupled cluster CCSD energy : -109.2321492889811054 Iter. 5: Coupled cluster CCSD energy : -109.2332051581186079 Iter. 6: Coupled cluster CCSD energy : -109.2334245385773812 Iter. 7: Coupled cluster CCSD energy : -109.2334938326959275 Iter. 8: Coupled cluster CCSD energy : -109.2335125375595908 Iter. 9: Coupled cluster CCSD energy : -109.2335121480111866 Iter. 10: Coupled cluster CCSD energy : -109.2335127470942950 Iter. 11: Coupled cluster CCSD energy : -109.2335124669496906 Iter. 12: Coupled cluster CCSD energy : -109.2335127013050737 Iter. 13: Coupled cluster CCSD energy : -109.2335125856487537 Iter. 14: Coupled cluster CCSD energy : -109.2335126382670438 Iter. 15: Coupled cluster CCSD energy : -109.2335126435479111 CCSD energy converged to within 0.10D-07 is -109.233512643548 Final 2-norm of the CC vector function: 8.63931635D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3196054391 Total CCSD energy: -109.2335126435 +--------------------------------------------+ ! 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 0.3913663651 10.6496205278 2 0.5245125048 14.2727112905 3 0.5321900840 14.4816288486 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.842146278440751 @@ 1 2 -108.709000138769085 @@ 1 3 -108.701322559544209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6588 % Double Excitation Contribution : 98.3412 % ||T1||/||T2|| : 0.1299 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 | | -0.076444 | | 2 2 | 2 1 | 56 | | -0.027153 | | 3 3 | 1 1 | 70 | | -0.076444 | | 3 3 | 2 1 | 71 | | -0.027153 | | 5 5 | 1 1 | 85 | | 0.031828 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.380026 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.380026 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.752307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.025759 Printed all double excitations greater than 0.198334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5263 % Double Excitation Contribution : 72.4737 % ||T1||/||T2|| : 0.6163 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 | | -0.354659 | | 3 3 | 1 1 | 70 | | 0.354659 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.506698 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.506698 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.193593 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.193593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.104931 Printed all double excitations greater than 0.170263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7704 % Double Excitation Contribution : 98.2296 % ||T1||/||T2|| : 0.1343 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 | | -0.088967 | | 3 3 | 1 1 | 70 | | 0.088967 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.637537 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.637537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.026612 Printed all double excitations greater than 0.198222 -------------------------- 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 0.3900590118 10.6140456342 2 0.5316192722 14.4660962706 3 0.5658951144 15.3987893795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.843453631765414 @@ 1 2 -108.701893371298823 @@ 1 3 -108.667617529185279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4984 % Double Excitation Contribution (+/-): 0.0805 % / 99.4211 % ||T1||/||T2|| : 0.0708 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 | | 0.044983 | | 3 3 | 1 1 | 70 | | -0.044983 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.014119 Printed all double excitations greater than 0.199501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3519 % Double Excitation Contribution (+/-): 0.3471 % / 1.3010 % ||T1||/||T2|| : 7.7250 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 | | 0.962584 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.028238 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042124 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8870 % Double Excitation Contribution (+/-): 3.2868 % / 38.8261 % ||T1||/||T2|| : 1.1724 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 | | -0.524188 | | 3 3 | 1 1 | 70 | | 0.524188 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.591889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.152167 Printed all double excitations greater than 0.129789 ******************************************************************************* -------------------------- 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 0.4230391920 11.5114819899 2 0.5449111157 14.8277857291 3 0.5499657471 14.9653292455 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.810473451527130 @@ 2 2 -108.688601527867220 @@ 2 3 -108.683546896488991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4634 % Double Excitation Contribution : 44.5366 % ||T1||/||T2|| : 1.1160 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 | | 0.725720 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176246 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.496766 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.321127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.148948 Printed all double excitations greater than 0.133471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8047 % Double Excitation Contribution : 7.1953 % ||T1||/||T2|| : 3.5914 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 | | 0.955757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060167 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.059001 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.138919 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.068544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192670 Printed all double excitations greater than 0.053648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7097 % Double Excitation Contribution : 61.2903 % ||T1||/||T2|| : 0.7947 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 | | -0.128093 | | 6 5 | 1 1 | 66 | | 0.591613 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.313823 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.313212 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.562729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.124434 Printed all double excitations greater than 0.156576 ******************************************************************************* -------------------------- 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 0.3767941049 10.2530891561 2 0.4508485436 12.2682129405 3 0.5121268300 13.9356799354 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.856718538662548 @@ 2 2 -108.782664099942878 @@ 2 3 -108.721385813545623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7780 % Double Excitation Contribution (+/-): 0.1328 % / 4.0892 % ||T1||/||T2|| : 4.7629 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 | | 0.959925 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.120163 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.042266 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.045829 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047232 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.090882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9485 % Double Excitation Contribution (+/-): 11.8828 % / 82.1687 % ||T1||/||T2|| : 0.2515 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 | | -0.087991 | | 2 1 | 1 2 | 16 | | 0.195737 | | 2 1 | 2 2 | 17 | | 0.051340 | | 2 1 | 3 2 | 18 | | 0.051456 | | 6 5 | 1 1 | 66 | | 0.065647 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.329687 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597995 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.628255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.048779 Printed all double excitations greater than 0.193960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9054 % Double Excitation Contribution (+/-): 35.4964 % / 45.5982 % ||T1||/||T2|| : 0.4828 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 | | -0.245152 | | 6 5 | 1 1 | 66 | | 0.341260 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.575914 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.506344 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.394874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.086961 Printed all double excitations greater than 0.180105 ******************************************************************************* -------------------------- 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 0.4230391920 11.5114819899 2 0.5449111157 14.8277857291 3 0.5499657471 14.9653292455 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.810473451527116 @@ 3 2 -108.688601527867235 @@ 3 3 -108.683546896488991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4634 % Double Excitation Contribution : 44.5366 % ||T1||/||T2|| : 1.1160 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 | | 0.725720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.496766 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176246 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.321127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.148948 Printed all double excitations greater than 0.133471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8047 % Double Excitation Contribution : 7.1953 % ||T1||/||T2|| : 3.5914 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 | | 0.955757 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060167 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.059001 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.068544 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.138919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192670 Printed all double excitations greater than 0.053648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7097 % Double Excitation Contribution : 61.2903 % ||T1||/||T2|| : 0.7947 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 | | -0.128093 | | 7 5 | 1 1 | 66 | | 0.591613 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.313823 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.562729 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.313212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.124434 Printed all double excitations greater than 0.156576 ******************************************************************************* -------------------------- 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 0.3767941049 10.2530891561 2 0.4508485436 12.2682129405 3 0.5121268300 13.9356799354 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.856718538662548 @@ 3 2 -108.782664099942878 @@ 3 3 -108.721385813545609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7780 % Double Excitation Contribution (+/-): 0.1328 % / 4.0892 % ||T1||/||T2|| : 4.7629 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 | | 0.959925 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047232 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.045829 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.042266 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.120163 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.090882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9485 % Double Excitation Contribution (+/-): 11.8828 % / 82.1687 % ||T1||/||T2|| : 0.2515 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 | | -0.087991 | | 3 1 | 1 2 | 16 | | 0.195737 | | 3 1 | 2 2 | 17 | | 0.051340 | | 3 1 | 3 2 | 18 | | 0.051456 | | 7 5 | 1 1 | 66 | | 0.065647 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.597995 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.329687 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.628255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.048779 Printed all double excitations greater than 0.193960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9054 % Double Excitation Contribution (+/-): 35.4964 % / 45.5982 % ||T1||/||T2|| : 0.4828 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 | | -0.245152 | | 7 5 | 1 1 | 66 | | 0.341260 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.506344 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.575914 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.394874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.086961 Printed all double excitations greater than 0.180105 ******************************************************************************* -------------------------- 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 0.4519385761 12.2978742344 2 0.5245125771 14.2727132595 3 0.5321898684 14.4816229828 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.781574067418475 @@ 4 2 -108.709000066407128 @@ 4 3 -108.701322775106448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0316 % Double Excitation Contribution : 99.9684 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.012001 | | 2 3 | 11 1 | 42 | | -0.003626 | | 3 2 | 5 1 | 21 | | 0.012001 | | 3 2 | 11 1 | 27 | | 0.003626 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486702 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486700 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486702 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.003557 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1250 % Double Excitation Contribution : 82.8750 % ||T1||/||T2|| : 0.4546 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 | | -0.279738 | | 3 2 | 1 1 | 17 | | -0.279738 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.552358 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.246959 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.246959 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.552358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.082765 Printed all double excitations greater than 0.182071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9330 % Double Excitation Contribution : 99.0670 % ||T1||/||T2|| : 0.0970 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 | | 0.064584 | | 3 2 | 1 1 | 17 | | 0.064584 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.324959 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.600964 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.600963 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.324959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.019318 Printed all double excitations greater than 0.199065 ******************************************************************************* -------------------------- 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 0.3900590324 10.6140461940 2 0.4487827643 12.2120002261 3 0.5460075063 14.8576200342 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.843453611191848 @@ 4 2 -108.784729879250591 @@ 4 3 -108.687505137295148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4984 % Double Excitation Contribution (+/-): 0.0805 % / 99.4212 % ||T1||/||T2|| : 0.0708 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 | | -0.044982 | | 3 2 | 1 1 | 17 | | -0.044982 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.488336 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476354 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476354 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.488336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.014119 Printed all double excitations greater than 0.199501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4054 % Double Excitation Contribution (+/-): 0.1948 % / 97.3999 % ||T1||/||T2|| : 0.1570 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 | | -0.103691 | | 3 2 | 1 1 | 17 | | 0.103691 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497593 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.459398 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.459398 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.031018 Printed all double excitations greater than 0.197580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2498 % Double Excitation Contribution (+/-): 3.4467 % / 55.3034 % ||T1||/||T2|| : 0.8379 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 | | 0.436393 | | 3 2 | 1 1 | 17 | | -0.436393 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.248388 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.306175 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353614 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353614 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.306176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.128452 Printed all double excitations greater than 0.153297 ******************************************************************************* -------------------------- 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 0.2243315545 6.1043721210 2 0.3816705583 10.3857842030 3 0.5587941189 15.2055614634 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.009181089006347 @@ 5 2 -108.851842085267009 @@ 5 3 -108.674718524656356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5919 % Double Excitation Contribution : 4.4081 % ||T1||/||T2|| : 4.6568 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 | | -0.683311 | | 7 3 | 1 1 | 73 | | 0.683311 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.052302 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.046929 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052302 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.046929 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.044889 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.054225 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.044889 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8847 % Double Excitation Contribution : 4.1153 % ||T1||/||T2|| : 4.8270 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 | | -0.398633 | | 5 1 | 2 2 | 30 | | -0.404856 | | 6 2 | 1 1 | 57 | | 0.544591 | | 7 3 | 1 1 | 73 | | 0.544591 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049266 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1604 % Double Excitation Contribution : 5.8396 % ||T1||/||T2|| : 4.0155 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 | | 0.870022 | | 6 2 | 1 1 | 57 | | 0.235704 | | 7 3 | 1 1 | 73 | | 0.235704 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056632 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.065988 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.074213 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.074213 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.049358 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.049358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.194073 Printed all double excitations greater than 0.048331 ******************************************************************************* -------------------------- 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 0.0994038186 2.7049154994 2 0.1559893895 4.2446872116 3 0.4386853025 11.9372343136 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.134108824964613 @@ 5 2 -109.077523254001250 @@ 5 3 -108.794827341046059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4001 % Double Excitation Contribution (+/-): 0.1727 % / 0.4272 % ||T1||/||T2|| : 12.8718 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 | | 0.689485 | | 7 3 | 1 1 | 73 | | 0.689485 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003468 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003106 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003468 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003106 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005673 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005900 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005056 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005673 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005900 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005056 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007644 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003703 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005186 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003191 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003411 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003865 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003398 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003483 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003483 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007497 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005186 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009589 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006226 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003191 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003736 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006745 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004975 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003514 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007644 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003703 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003411 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003865 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003398 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003137 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003137 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004072 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005085 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003587 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003376 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005085 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003376 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010158 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004380 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003974 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006063 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010158 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006063 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003162 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004203 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003727 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003698 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003539 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011286 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003545 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003586 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003882 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006263 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004119 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006490 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004228 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010400 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006984 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003220 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010400 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006984 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006634 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003856 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003635 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003501 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003670 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005939 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004072 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010158 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003376 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003698 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003539 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003587 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003376 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006063 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010158 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004380 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003974 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006063 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004203 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003162 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003727 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005085 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010400 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006984 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003586 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003882 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006263 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004119 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006634 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003220 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003856 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003635 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006490 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004228 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010400 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006984 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011286 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003545 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003501 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003670 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007497 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009589 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006226 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003736 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006745 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004975 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3071 % Double Excitation Contribution (+/-): 0.0952 % / 0.5977 % ||T1||/||T2|| : 11.9713 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 | | 0.692815 | | 7 3 | 1 1 | 73 | | -0.692815 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003348 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003348 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005893 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005883 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005139 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005893 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005883 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005139 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.006944 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014446 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.014458 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010144 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005688 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003563 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009755 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006671 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004749 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003694 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003849 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003958 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003396 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003396 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.014446 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.014458 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010144 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005688 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009755 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006671 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004749 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003694 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003849 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003958 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006944 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003563 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005751 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004160 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004665 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003580 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010379 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004446 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004042 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006111 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003560 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003379 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003853 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003630 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004017 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003469 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011714 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003577 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003592 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006119 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003652 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003475 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004681 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006778 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004412 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003356 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010311 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006926 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003481 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003335 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003649 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005751 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004160 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003560 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004017 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003469 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004665 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003580 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010379 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004446 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004042 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006111 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003853 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003379 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003630 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003481 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003592 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006119 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003652 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004681 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003356 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003475 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006778 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004412 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010311 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006926 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.011714 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003577 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003335 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003649 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004938 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005324 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006514 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005688 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004599 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005846 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004123 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004938 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005324 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006514 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005688 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004599 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005846 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5945 % Double Excitation Contribution (+/-): 0.2363 % / 1.1692 % ||T1||/||T2|| : 8.3756 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 | | 0.788497 | | 5 1 | 2 2 | 30 | | 0.544554 | | 5 1 | 3 2 | 31 | | 0.238746 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032015 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023710 ******************************************************************************* -------------------------- 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 0.2235701809 6.0836540900 2 0.4846704198 13.1885530089 3 0.6447580302 17.5447584832 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.009942462659424 @@ 6 2 -108.748842223729739 @@ 6 3 -108.588754613312148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3911 % Double Excitation Contribution : 5.6089 % ||T1||/||T2|| : 4.1023 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 | | 0.958713 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128080 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.076675 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6476 % Double Excitation Contribution : 4.3524 % ||T1||/||T2|| : 4.6879 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 | | 0.832782 | | 5 2 | 2 1 | 34 | | 0.450310 | | 5 2 | 3 1 | 35 | | 0.218204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069687 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.045836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0238 % Double Excitation Contribution : 6.9762 % ||T1||/||T2|| : 3.6516 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 | | -0.462868 | | 5 2 | 2 1 | 34 | | 0.831884 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.135260 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.065496 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.055035 | | 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.059281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052825 ******************************************************************************* -------------------------- 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 0.1804281395 4.9096994249 2 0.4401741909 11.9777490288 3 0.6354641543 17.2918592545 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053084504095310 @@ 6 2 -108.793338452613725 @@ 6 3 -108.598048489240384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.2100 % / 1.0627 % ||T1||/||T2|| : 8.8076 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 | | 0.977776 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030369 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0156 % Double Excitation Contribution (+/-): 0.1438 % / 0.8406 % ||T1||/||T2|| : 10.0294 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 | | 0.795725 | | 5 2 | 2 1 | 34 | | 0.521120 | | 5 2 | 3 1 | 35 | | 0.257698 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027715 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.022929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution (+/-): 0.2520 % / 1.6506 % ||T1||/||T2|| : 7.1805 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 | | -0.551919 | | 5 2 | 2 1 | 34 | | 0.790351 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.039238 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.039802 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 ******************************************************************************* -------------------------- 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 0.2235701809 6.0836540900 2 0.4846704198 13.1885530089 3 0.6447580302 17.5447584832 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.009942462659424 @@ 7 2 -108.748842223729753 @@ 7 3 -108.588754613312148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3911 % Double Excitation Contribution : 5.6089 % ||T1||/||T2|| : 4.1023 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 | | 0.958713 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.076675 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128080 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6476 % Double Excitation Contribution : 4.3524 % ||T1||/||T2|| : 4.6879 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 | | 0.832782 | | 5 3 | 2 1 | 42 | | 0.450310 | | 5 3 | 3 1 | 43 | | 0.218204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069687 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.045836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0238 % Double Excitation Contribution : 6.9762 % ||T1||/||T2|| : 3.6516 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 | | -0.462868 | | 5 3 | 2 1 | 42 | | 0.831884 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.135260 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.065496 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.055035 | | 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.059281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052825 ******************************************************************************* -------------------------- 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 0.1804281395 4.9096994249 2 0.4401741909 11.9777490288 3 0.6354641543 17.2918592545 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053084504095295 @@ 7 2 -108.793338452613725 @@ 7 3 -108.598048489240384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.2100 % / 1.0627 % ||T1||/||T2|| : 8.8076 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 | | 0.977776 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045565 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0156 % Double Excitation Contribution (+/-): 0.1438 % / 0.8406 % ||T1||/||T2|| : 10.0294 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 | | 0.795725 | | 5 3 | 2 1 | 42 | | 0.521120 | | 5 3 | 3 1 | 43 | | 0.257698 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027715 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.022929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution (+/-): 0.2520 % / 1.6506 % ||T1||/||T2|| : 7.1805 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 | | -0.551919 | | 5 3 | 2 1 | 42 | | 0.790351 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.039238 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.039802 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 ******************************************************************************* -------------------------- 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 0.2030683073 5.5257697300 2 0.2243318007 6.1043788182 3 0.7269555097 19.7814656768 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.030444336276787 @@ 8 2 -109.009180842891666 @@ 8 3 -108.506557133890723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9302 % Double Excitation Contribution : 3.0698 % ||T1||/||T2|| : 5.6192 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 | | 0.686911 | | 7 2 | 1 1 | 17 | | -0.686911 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010646 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.011183 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009559 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010645 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.011183 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009559 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010804 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.030225 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.017666 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016346 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007840 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010917 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010176 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007808 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023189 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023296 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016842 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008266 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010917 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011860 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008307 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012338 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007984 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.030225 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.017666 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016346 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007840 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010917 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011860 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008307 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010176 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007808 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012339 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007984 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010804 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023189 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023296 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016842 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008266 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010917 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011350 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008304 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020480 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009742 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012025 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020480 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012025 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007031 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007528 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009742 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009638 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009638 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021134 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021134 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014068 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014068 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007764 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011350 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008304 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009742 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009742 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020480 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012025 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020480 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012025 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007031 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007528 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021134 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009638 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009638 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021134 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014068 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014068 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007764 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010804 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.011530 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007088 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010917 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.019065 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015162 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.011034 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015029 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008699 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007022 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010917 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011860 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007585 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008307 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.012029 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020792 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012867 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010804 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.011034 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010917 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.012029 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020792 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.011530 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008699 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012867 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007088 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010917 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011860 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007585 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008307 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.019065 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015162 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015029 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.007008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5919 % Double Excitation Contribution : 4.4081 % ||T1||/||T2|| : 4.6568 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 | | 0.683310 | | 7 2 | 1 1 | 17 | | 0.683310 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044889 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054225 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044889 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8514 % Double Excitation Contribution : 11.1486 % ||T1||/||T2|| : 2.8231 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 | | 0.655166 | | 7 2 | 2 1 | 18 | | 0.655203 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.083929 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.092088 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.083925 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.092091 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.110626 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.083268 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.083264 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.110622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188522 Printed all double excitations greater than 0.066779 ******************************************************************************* -------------------------- 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 0.1559887661 4.2446702480 2 0.1926465655 5.2421797103 3 0.7258994407 19.7527285777 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.077523877403692 @@ 8 2 -109.040866078057661 @@ 8 3 -108.507613202885707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3070 % Double Excitation Contribution (+/-): 0.0952 % / 0.5978 % ||T1||/||T2|| : 11.9711 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 | | 0.692814 | | 7 2 | 1 1 | 17 | | 0.692814 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003348 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003348 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005892 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005883 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005139 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005892 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005883 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005139 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.008023 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007215 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005415 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005547 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003905 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013371 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008951 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007916 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003862 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.008023 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007215 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005415 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005547 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003905 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013371 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008951 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007916 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003862 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005752 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004160 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010380 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003467 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003580 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006111 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003559 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004446 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004042 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003379 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003853 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003631 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004665 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011712 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003577 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003592 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003476 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006119 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003652 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004681 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003481 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006775 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004412 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004599 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003356 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010311 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006926 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003334 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003649 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005752 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004160 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003580 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004665 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003559 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004446 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004042 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010380 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006111 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003853 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003379 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003631 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003467 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010311 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003592 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006119 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003652 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003476 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004681 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003356 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006775 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004412 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003481 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004599 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006926 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011712 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003577 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003334 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003649 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004938 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005325 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.007586 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006028 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004468 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006839 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004044 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005688 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003564 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005847 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003397 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003752 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004123 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006722 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003863 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004938 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005325 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004468 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005688 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006722 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004044 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003863 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003564 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005847 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003397 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003752 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004123 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.007586 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006028 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8966 % Double Excitation Contribution (+/-): 0.1141 % / 0.9894 % ||T1||/||T2|| : 9.4672 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 | | -0.693566 | | 7 2 | 1 1 | 17 | | 0.693566 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.022277 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027108 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.022277 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1088 % Double Excitation Contribution (+/-): 0.2738 % / 2.6174 % ||T1||/||T2|| : 5.7955 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 | | 0.681365 | | 7 2 | 2 1 | 18 | | 0.681364 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.048785 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.048785 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.035818 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035060 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035060 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.035818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034007 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 : -109.2335126435479111 Iter. 1: Coupled cluster CC3 energy : -109.2845791589812023 Iter. 2: Coupled cluster CC3 energy : -109.2727425891090860 Iter. 3: Coupled cluster CC3 energy : -109.2743909011837786 Iter. 4: Coupled cluster CC3 energy : -109.2747570366478698 Iter. 5: Coupled cluster CC3 energy : -109.2749481295816452 Iter. 6: Coupled cluster CC3 energy : -109.2750444404826169 Iter. 7: Coupled cluster CC3 energy : -109.2750821579427765 Iter. 8: Coupled cluster CC3 energy : -109.2750888558554010 Iter. 9: Coupled cluster CC3 energy : -109.2750905526878853 Iter. 10: Coupled cluster CC3 energy : -109.2750902610707726 Iter. 11: Coupled cluster CC3 energy : -109.2750907856130453 Iter. 12: Coupled cluster CC3 energy : -109.2750908430859340 Iter. 13: Coupled cluster CC3 energy : -109.2750909276874012 Iter. 14: Coupled cluster CC3 energy : -109.2750909419987835 Iter. 15: Coupled cluster CC3 energy : -109.2750909541894373 Iter. 16: Coupled cluster CC3 energy : -109.2750909542312741 CC3 energy converged to within 0.10D-07 is -109.275090954231 Final 2-norm of the CC vector function: 1.18875527D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total RSTAR energy: -109.2335126435 Total CC3 energy: -109.2750909542 +--------------------------------------------+ ! 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= 0.532190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3069816842 8.3533965550 2 0.4362420435 11.8707498536 3 0.4515064270 12.2861148589 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.968109270001960 @@ 1 2 -108.838848910753200 @@ 1 3 -108.823584527212446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0155 % Double Excitation Contribution : 98.9845 % ||T1||/||T2|| : 0.1013 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 | | 0.026990 | | 2 2 | 1 1 | 55 | | -0.059121 | | 2 2 | 2 1 | 56 | | -0.021983 | | 3 3 | 1 1 | 70 | | -0.059121 | | 3 3 | 2 1 | 71 | | -0.021983 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373761 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373761 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.020154 Printed all double excitations greater than 0.198982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2771 % Double Excitation Contribution : 99.7229 % ||T1||/||T2|| : 0.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.015528 | | 2 2 | 1 1 | 55 | | -0.029547 | | 2 2 | 2 1 | 56 | | -0.012002 | | 3 3 | 1 1 | 70 | | 0.029547 | | 3 3 | 2 1 | 71 | | 0.012002 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.207166 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.207166 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.609448 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.609448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.010528 Printed all double excitations greater than 0.199723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4780 % Double Excitation Contribution : 91.5220 % ||T1||/||T2|| : 0.3044 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 | | -0.189982 | | 2 2 | 2 1 | 56 | | -0.058649 | | 3 3 | 1 1 | 70 | | 0.189982 | | 3 3 | 2 1 | 71 | | 0.058649 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.509294 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.509294 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.215303 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.215303 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.289988 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.289988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.058234 Printed all double excitations greater than 0.191334 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= 0.451506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309618 8.425126 2 0.439607 11.962310 3 0.453989 12.353672 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= 0.453989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309542 8.423054 2 0.439509 11.959652 3 0.453921 12.351831 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.821169491880667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0300 % Double Excitation Contribution : 98.9700 % ||T1||/||T2|| : 0.1020 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 | | 0.026671 | | 2 2 | 1 1 | 55 | | -0.059613 | | 2 2 | 2 1 | 56 | | -0.022148 | | 3 3 | 1 1 | 70 | | -0.059613 | | 3 3 | 2 1 | 71 | | -0.022148 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373882 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373882 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.020298 Printed all double excitations greater than 0.198967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2658 % Double Excitation Contribution : 99.7342 % ||T1||/||T2|| : 0.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.014852 | | 2 2 | 1 1 | 55 | | -0.029093 | | 2 2 | 2 1 | 56 | | -0.011582 | | 3 3 | 1 1 | 70 | | 0.029093 | | 3 3 | 2 1 | 71 | | 0.011582 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.614890 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.614890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8708 Printed all single excitations greater than 0.010310 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9811 % Double Excitation Contribution : 91.0189 % ||T1||/||T2|| : 0.3141 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 | | -0.195915 | | 3 3 | 1 1 | 70 | | 0.195915 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.513932 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.513932 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.211322 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.211322 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.279433 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.279433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.059937 Printed all double excitations greater than 0.190808 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= 0.439509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309997 8.435452 2 0.440086 11.975351 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= 0.440086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309980 8.434974 2 0.440064 11.974743 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.835027230771558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0316 % Double Excitation Contribution : 98.9684 % ||T1||/||T2|| : 0.1021 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 | | 0.026646 | | 2 2 | 1 1 | 55 | | -0.059661 | | 2 2 | 2 1 | 56 | | -0.022181 | | 3 3 | 1 1 | 70 | | -0.059661 | | 3 3 | 2 1 | 71 | | -0.022181 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373898 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373898 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.020313 Printed all double excitations greater than 0.198966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2665 % Double Excitation Contribution : 99.7335 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.014763 | | 2 2 | 1 1 | 55 | | -0.029187 | | 2 2 | 2 1 | 56 | | -0.011581 | | 3 3 | 1 1 | 70 | | 0.029187 | | 3 3 | 2 1 | 71 | | 0.011581 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.615463 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.615463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8717 Printed all single excitations greater than 0.010325 Printed all double excitations greater than 0.199733 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313903 8.541733 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313796 8.538811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313799 8.538893 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.961292414630776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0537 % Double Excitation Contribution : 98.9463 % ||T1||/||T2|| : 0.1032 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 | | 0.026219 | | 2 2 | 1 1 | 55 | | -0.060392 | | 2 2 | 2 1 | 56 | | -0.022423 | | 3 3 | 1 1 | 70 | | -0.060392 | | 3 3 | 2 1 | 71 | | -0.022423 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.374122 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.374122 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.020530 Printed all double excitations greater than 0.198943 -------------------------- 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= 0.565895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083436997 8.3904588822 2 0.4762665964 12.9598733398 3 0.4782019843 13.0125379235 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.966747254495047 @@ 1 2 -108.798824357875077 @@ 1 3 -108.796888969978809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3549 % Double Excitation Contribution (+/-): 0.0698 % / 99.5753 % ||T1||/||T2|| : 0.0597 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 | | 0.037326 | | 3 3 | 1 1 | 70 | | -0.037326 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.965015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.011915 Printed all double excitations greater than 0.199645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4134 % Double Excitation Contribution (+/-): 7.8473 % / 80.7393 % ||T1||/||T2|| : 0.3589 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 | | -0.219788 | | 2 2 | 2 1 | 56 | | -0.069288 | | 3 3 | 1 1 | 70 | | 0.219788 | | 3 3 | 2 1 | 71 | | 0.069288 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.853714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.067567 Printed all double excitations greater than 0.188241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3375 % Double Excitation Contribution (+/-): 81.7341 % / 11.9284 % ||T1||/||T2|| : 0.2601 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 | | 0.067836 | | 2 2 | 1 1 | 55 | | -0.135108 | | 3 3 | 1 1 | 70 | | -0.135108 | | 5 5 | 1 1 | 85 | | -0.086717 | | 5 5 | 2 1 | 86 | | -0.066362 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.848692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8794 Printed all single excitations greater than 0.050349 Printed all double excitations greater than 0.193559 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= 0.478202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311191 8.467938 2 0.479674 13.052594 3 0.481927 13.113910 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= 0.481927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311073 8.464735 2 0.479534 13.048795 3 0.481773 13.109724 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= 0.481773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311078 8.464867 2 0.479539 13.048922 3 0.481779 13.109873 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.793311983977617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3571 % Double Excitation Contribution (+/-): 0.0697 % / 99.5732 % ||T1||/||T2|| : 0.0599 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 | | 0.037446 | | 3 3 | 1 1 | 70 | | -0.037446 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.011951 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3874 % Double Excitation Contribution (+/-): 7.7355 % / 79.8771 % ||T1||/||T2|| : 0.3760 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 | | -0.230019 | | 3 3 | 1 1 | 70 | | 0.230019 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9093 Printed all single excitations greater than 0.070391 Printed all double excitations greater than 0.187203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1417 % Double Excitation Contribution (+/-): 81.0561 % / 11.8022 % ||T1||/||T2|| : 0.2773 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 | | 0.070015 | | 2 2 | 1 1 | 55 | | -0.147337 | | 3 3 | 1 1 | 70 | | -0.147337 | | 5 5 | 1 1 | 85 | | -0.087910 | | 5 5 | 2 1 | 86 | | -0.066874 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.845290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8804 Printed all single excitations greater than 0.053448 Printed all double excitations greater than 0.192726 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= 0.479539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311149 8.466788 2 0.479607 13.050762 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.795484271095091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3571 % Double Excitation Contribution (+/-): 0.0697 % / 99.5731 % ||T1||/||T2|| : 0.0599 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 | | 0.037449 | | 3 3 | 1 1 | 70 | | -0.037449 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.011952 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3873 % Double Excitation Contribution (+/-): 7.7355 % / 79.8771 % ||T1||/||T2|| : 0.3760 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 | | -0.230018 | | 3 3 | 1 1 | 70 | | 0.230018 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9093 Printed all single excitations greater than 0.070391 Printed all double excitations greater than 0.187203 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316156 8.603052 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316015 8.599208 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316019 8.599317 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.959071876780442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3612 % Double Excitation Contribution (+/-): 0.0697 % / 99.5692 % ||T1||/||T2|| : 0.0602 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 | | 0.037679 | | 3 3 | 1 1 | 70 | | -0.037679 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.012019 Printed all double excitations greater than 0.199639 ******************************************************************************* -------------------------- 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= 0.549966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3546890078 9.6515788671 2 0.4663254408 12.6893607365 3 0.5014888805 13.6462066044 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.920401946400347 @@ 2 2 -108.808765513430600 @@ 2 3 -108.773602073727560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3225 % Double Excitation Contribution : 78.6775 % ||T1||/||T2|| : 0.5206 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 | | 0.445208 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212082 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.646300 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.505900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.092353 Printed all double excitations greater than 0.177401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4879 % Double Excitation Contribution : 87.5121 % ||T1||/||T2|| : 0.3778 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 | | 0.079658 | | 6 5 | 1 1 | 66 | | 0.331973 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.306953 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.765278 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.352879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.070677 Printed all double excitations greater than 0.187096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3352 % Double Excitation Contribution : 39.6648 % ||T1||/||T2|| : 1.2333 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 | | -0.180746 | | 6 5 | 1 1 | 66 | | 0.738473 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.286675 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.159168 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.235236 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.323096 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.198814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.155352 Printed all double excitations greater than 0.125960 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= 0.501489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356588 9.703253 2 0.468293 12.742909 3 0.502752 13.680579 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= 0.502752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356533 9.701753 2 0.468247 12.741663 3 0.502737 13.680164 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.772354180242914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8042 % Double Excitation Contribution : 78.1958 % ||T1||/||T2|| : 0.5281 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 | | 0.450300 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211513 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.644641 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.503580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.093390 Printed all double excitations greater than 0.176857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1433 % Double Excitation Contribution : 86.8567 % ||T1||/||T2|| : 0.3890 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 | | 0.081977 | | 6 5 | 1 1 | 66 | | 0.340893 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.298838 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.761555 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.357773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.072507 Printed all double excitations greater than 0.186394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9630 % Double Excitation Contribution : 40.0370 % ||T1||/||T2|| : 1.2238 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 | | -0.185885 | | 6 5 | 1 1 | 66 | | 0.734847 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.280251 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.157854 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.245933 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.328501 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.197683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.154872 Printed all double excitations greater than 0.126550 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= 0.468247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357839 9.737289 2 0.469595 12.778325 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= 0.469595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357786 9.735865 2 0.469547 12.777019 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.805544116178297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1446 % Double Excitation Contribution : 77.8554 % ||T1||/||T2|| : 0.5333 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 | | 0.453871 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211197 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.643452 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.501905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.094116 Printed all double excitations greater than 0.176471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6336 % Double Excitation Contribution : 86.3664 % ||T1||/||T2|| : 0.3973 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 | | 0.083361 | | 6 5 | 1 1 | 66 | | 0.347503 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.293089 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.758678 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.361232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.073847 Printed all double excitations greater than 0.185867 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361719 9.842887 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361593 9.839458 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361598 9.839575 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.913493231429072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1810 % Double Excitation Contribution : 76.8190 % ||T1||/||T2|| : 0.5493 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 | | 0.464572 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210136 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.639923 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.496702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.096293 Printed all double excitations greater than 0.175293 ******************************************************************************* -------------------------- 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= 0.512127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433388605 9.3427256484 2 0.3552425065 9.6666403325 3 0.4134204838 11.2497436242 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.931752093688559 @@ 2 2 -108.919848447717513 @@ 2 3 -108.861670470458506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4807 % Double Excitation Contribution (+/-): 5.8458 % / 65.6735 % ||T1||/||T2|| : 0.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.108279 | | 6 5 | 1 1 | 66 | | -0.510524 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.229259 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.446146 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.624776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.106735 Printed all double excitations greater than 0.169138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8165 % Double Excitation Contribution (+/-): 12.2034 % / 26.9801 % ||T1||/||T2|| : 1.2458 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 | | 0.761795 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336655 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.350439 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.345040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.155970 Printed all double excitations greater than 0.125193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9543 % Double Excitation Contribution (+/-): 15.5899 % / 15.4559 % ||T1||/||T2|| : 1.4903 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 | | 0.810365 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.382436 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.209633 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.113523 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.262851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.166077 Printed all double excitations greater than 0.111437 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= 0.413420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347195 9.447664 2 0.358450 9.753932 3 0.416386 11.330445 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= 0.416386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347090 9.444801 2 0.358359 9.751438 3 0.416301 11.328114 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.858790407605227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8324 % Double Excitation Contribution (+/-): 4.8713 % / 61.2963 % ||T1||/||T2|| : 0.7151 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 | | -0.559732 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.208480 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.417081 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.608839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.116331 Printed all double excitations greater than 0.162687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2337 % Double Excitation Contribution (+/-): 12.2440 % / 28.5223 % ||T1||/||T2|| : 1.2054 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 | | 0.750696 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.337074 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.332375 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.373650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.153927 Printed all double excitations greater than 0.127697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2656 % Double Excitation Contribution (+/-): 16.7920 % / 16.9424 % ||T1||/||T2|| : 1.4015 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 | | 0.794296 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.396951 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.230482 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.276577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.162807 Printed all double excitations greater than 0.116163 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= 0.358359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349157 9.501041 2 0.360112 9.799133 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= 0.360112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349103 9.499570 2 0.360085 9.798405 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.915006201682573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3012 % Double Excitation Contribution (+/-): 4.3161 % / 58.3827 % ||T1||/||T2|| : 0.7713 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 | | -0.589487 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.195680 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.398049 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.597087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.122149 Printed all double excitations greater than 0.158365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8379 % Double Excitation Contribution (+/-): 12.3195 % / 29.8426 % ||T1||/||T2|| : 1.1712 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 | | 0.741001 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.338036 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.321772 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.390765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.152102 Printed all double excitations greater than 0.129865 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349473 9.509646 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349463 9.509362 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.925628304554493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0372 % Double Excitation Contribution (+/-): 4.1985 % / 57.7643 % ||T1||/||T2|| : 0.7835 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 | | -0.595625 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.192861 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.393875 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.594551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.123349 Printed all double excitations greater than 0.157433 ******************************************************************************* -------------------------- 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= 0.549966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3546890078 9.6515788671 2 0.4663254408 12.6893607365 3 0.5014888805 13.6462066044 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.920401946400347 @@ 3 2 -108.808765513430600 @@ 3 3 -108.773602073727560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3225 % Double Excitation Contribution : 78.6775 % ||T1||/||T2|| : 0.5206 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 | | 0.445208 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.646300 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212082 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.505900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.092353 Printed all double excitations greater than 0.177401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4879 % Double Excitation Contribution : 87.5121 % ||T1||/||T2|| : 0.3778 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 | | 0.079658 | | 7 5 | 1 1 | 66 | | 0.331973 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.306953 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.352879 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.765278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.070677 Printed all double excitations greater than 0.187096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3352 % Double Excitation Contribution : 39.6648 % ||T1||/||T2|| : 1.2333 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 | | -0.180746 | | 7 5 | 1 1 | 66 | | 0.738473 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.235236 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.159168 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.286675 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.198814 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.323096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.155352 Printed all double excitations greater than 0.125960 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= 0.501489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356588 9.703253 2 0.468293 12.742909 3 0.502752 13.680579 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= 0.502752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356533 9.701753 2 0.468247 12.741663 3 0.502737 13.680164 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.772354180242914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8042 % Double Excitation Contribution : 78.1958 % ||T1||/||T2|| : 0.5281 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 | | 0.450300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.644641 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211513 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.503580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.093390 Printed all double excitations greater than 0.176857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1433 % Double Excitation Contribution : 86.8567 % ||T1||/||T2|| : 0.3890 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 | | 0.081977 | | 7 5 | 1 1 | 66 | | 0.340893 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.298838 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.357773 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.761555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.072507 Printed all double excitations greater than 0.186394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9630 % Double Excitation Contribution : 40.0370 % ||T1||/||T2|| : 1.2238 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 | | -0.185885 | | 7 5 | 1 1 | 66 | | 0.734847 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.245933 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.157854 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.280251 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.197683 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.328501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.154872 Printed all double excitations greater than 0.126550 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= 0.468247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357839 9.737289 2 0.469595 12.778325 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= 0.469595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357786 9.735865 2 0.469547 12.777019 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.805544116178297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1446 % Double Excitation Contribution : 77.8554 % ||T1||/||T2|| : 0.5333 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 | | 0.453871 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.643452 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211197 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.501905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.094116 Printed all double excitations greater than 0.176471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6336 % Double Excitation Contribution : 86.3664 % ||T1||/||T2|| : 0.3973 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 | | 0.083361 | | 7 5 | 1 1 | 66 | | 0.347503 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.293089 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.361232 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.758678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.073847 Printed all double excitations greater than 0.185867 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361719 9.842887 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361593 9.839458 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361598 9.839575 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.913493231429086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1810 % Double Excitation Contribution : 76.8190 % ||T1||/||T2|| : 0.5493 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 | | 0.464572 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.639923 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210136 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.496702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.096293 Printed all double excitations greater than 0.175293 ******************************************************************************* -------------------------- 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= 0.512127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433388605 9.3427256484 2 0.3552425065 9.6666403325 3 0.4134204838 11.2497436242 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.931752093688559 @@ 3 2 -108.919848447717513 @@ 3 3 -108.861670470458506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4807 % Double Excitation Contribution (+/-): 5.8458 % / 65.6735 % ||T1||/||T2|| : 0.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.108279 | | 7 5 | 1 1 | 66 | | -0.510524 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.446146 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.229259 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.624776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.106735 Printed all double excitations greater than 0.169138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8165 % Double Excitation Contribution (+/-): 12.2034 % / 26.9801 % ||T1||/||T2|| : 1.2458 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 | | 0.761795 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.345040 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.350439 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.155970 Printed all double excitations greater than 0.125193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9543 % Double Excitation Contribution (+/-): 15.5899 % / 15.4559 % ||T1||/||T2|| : 1.4903 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 | | 0.810365 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.113523 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.209633 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.382436 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.262851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.166077 Printed all double excitations greater than 0.111437 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= 0.413420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347195 9.447664 2 0.358450 9.753932 3 0.416386 11.330445 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= 0.416386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347090 9.444801 2 0.358359 9.751438 3 0.416301 11.328114 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.858790407605227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8324 % Double Excitation Contribution (+/-): 4.8713 % / 61.2963 % ||T1||/||T2|| : 0.7151 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 | | -0.559732 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.417081 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.208480 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.608839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.116331 Printed all double excitations greater than 0.162687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2337 % Double Excitation Contribution (+/-): 12.2440 % / 28.5223 % ||T1||/||T2|| : 1.2054 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 | | 0.750696 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.373650 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.332375 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.337074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.153927 Printed all double excitations greater than 0.127697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2656 % Double Excitation Contribution (+/-): 16.7920 % / 16.9424 % ||T1||/||T2|| : 1.4015 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 | | 0.794296 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.230482 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.396951 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.276577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.162807 Printed all double excitations greater than 0.116163 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= 0.358359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349157 9.501041 2 0.360112 9.799133 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= 0.360112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349103 9.499570 2 0.360085 9.798405 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.915006201682587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3012 % Double Excitation Contribution (+/-): 4.3161 % / 58.3827 % ||T1||/||T2|| : 0.7713 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 | | -0.589487 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.398049 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.195680 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.597087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.122149 Printed all double excitations greater than 0.158365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8379 % Double Excitation Contribution (+/-): 12.3195 % / 29.8426 % ||T1||/||T2|| : 1.1712 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 | | 0.741001 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.390765 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.321772 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.338036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.152102 Printed all double excitations greater than 0.129865 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349473 9.509646 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349463 9.509362 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.925628304554493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0372 % Double Excitation Contribution (+/-): 4.1985 % / 57.7643 % ||T1||/||T2|| : 0.7835 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 | | -0.595625 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.393875 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.192861 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.594551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.123349 Printed all double excitations greater than 0.157433 ******************************************************************************* -------------------------- 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= 0.532190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3755075084 10.2180790860 2 0.4362418821 11.8707454618 3 0.4515060754 12.2861052911 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.899583445785936 @@ 4 2 -108.838849072151433 @@ 4 3 -108.823584878820441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution : 99.9716 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011318 | | 2 3 | 11 1 | 42 | | -0.003600 | | 3 2 | 5 1 | 21 | | 0.011318 | | 3 2 | 11 1 | 27 | | 0.003600 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486563 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486563 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486563 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.003371 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1454 % Double Excitation Contribution : 99.8546 % ||T1||/||T2|| : 0.0382 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 | | 0.021407 | | 2 3 | 2 1 | 33 | | 0.008696 | | 3 2 | 1 1 | 17 | | 0.021407 | | 3 2 | 2 1 | 18 | | 0.008696 | | 4 1 | 1 2 | 9 | | 0.011250 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.300158 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.305657 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577348 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577348 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.305657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.007627 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7525 % Double Excitation Contribution : 95.2475 % ||T1||/||T2|| : 0.2234 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 | | -0.142241 | | 2 3 | 2 1 | 33 | | -0.043912 | | 3 2 | 1 1 | 17 | | -0.142241 | | 3 2 | 2 1 | 18 | | -0.043912 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.322382 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.598435 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.598435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.043600 Printed all double excitations greater than 0.195190 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= 0.451506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377900 10.283169 2 0.439607 11.962319 3 0.453989 12.353679 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= 0.453989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377828 10.281211 2 0.439508 11.959620 3 0.453915 12.351665 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.821175613187876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution : 99.9715 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011336 | | 2 3 | 11 1 | 42 | | -0.003603 | | 3 2 | 5 1 | 21 | | 0.011336 | | 3 2 | 11 1 | 27 | | 0.003603 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486518 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486518 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486518 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.003376 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1397 % Double Excitation Contribution : 99.8603 % ||T1||/||T2|| : 0.0374 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 | | 0.021101 | | 2 3 | 2 1 | 33 | | 0.008401 | | 3 2 | 1 1 | 17 | | 0.021101 | | 3 2 | 2 1 | 18 | | 0.008401 | | 4 1 | 1 2 | 9 | | 0.010765 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.284290 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.313717 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577076 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577076 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.313717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.007476 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0520 % Double Excitation Contribution : 94.9480 % ||T1||/||T2|| : 0.2307 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 | | -0.146938 | | 3 2 | 1 1 | 17 | | -0.146938 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.316930 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.595020 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.595020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.044953 Printed all double excitations greater than 0.194883 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= 0.439508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378244 10.292549 2 0.440086 11.975350 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= 0.440086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378228 10.292097 2 0.440063 11.974732 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.835027645885077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution : 99.9715 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011333 | | 2 3 | 11 1 | 42 | | -0.003602 | | 3 2 | 5 1 | 21 | | 0.011333 | | 3 2 | 11 1 | 27 | | 0.003602 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486511 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486511 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486511 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.003375 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1403 % Double Excitation Contribution : 99.8597 % ||T1||/||T2|| : 0.0375 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 | | 0.021186 | | 2 3 | 2 1 | 33 | | 0.008407 | | 3 2 | 1 1 | 17 | | 0.021186 | | 3 2 | 2 1 | 18 | | 0.008407 | | 4 1 | 1 2 | 9 | | 0.010701 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.282105 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.314334 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577263 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577263 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.314334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.007492 Printed all double excitations greater than 0.199860 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379963 10.339306 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379915 10.338003 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.895176314902528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution : 99.9715 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011349 | | 2 3 | 11 1 | 42 | | -0.003604 | | 3 2 | 5 1 | 21 | | 0.011349 | | 3 2 | 11 1 | 27 | | 0.003604 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486478 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486477 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486478 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.003379 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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= 0.546008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090054937 8.4084672131 2 0.3606669985 9.8142482676 3 0.4512540494 12.2792473143 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.966085460494355 @@ 4 2 -108.914423955747452 @@ 4 3 -108.823836904841187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3555 % Double Excitation Contribution (+/-): 0.0697 % / 99.5748 % ||T1||/||T2|| : 0.0597 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 | | -0.037357 | | 3 2 | 1 1 | 17 | | -0.037357 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484149 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480844 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480844 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.011924 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1761 % Double Excitation Contribution (+/-): 0.2024 % / 98.6215 % ||T1||/||T2|| : 0.1091 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 | | -0.071598 | | 3 2 | 1 1 | 17 | | 0.071598 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469726 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485276 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.485276 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.021690 Printed all double excitations greater than 0.198820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8394 % Double Excitation Contribution (+/-): 2.3052 % / 93.8554 % ||T1||/||T2|| : 0.1998 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 | | 0.125513 | | 2 3 | 2 1 | 33 | | 0.045618 | | 3 2 | 1 1 | 17 | | -0.125513 | | 3 2 | 2 1 | 18 | | -0.045618 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.786879 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.294977 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.039189 Printed all double excitations greater than 0.196123 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= 0.451254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312030 8.490775 2 0.364205 9.910509 3 0.455655 12.398997 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= 0.455655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311894 8.487064 2 0.364046 9.906207 3 0.455458 12.393631 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= 0.455458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311900 8.487231 2 0.364053 9.906399 3 0.455466 12.393855 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.819625131494107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3573 % Double Excitation Contribution (+/-): 0.0697 % / 99.5730 % ||T1||/||T2|| : 0.0599 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 | | -0.037459 | | 3 2 | 1 1 | 17 | | -0.037459 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484188 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480691 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480691 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.011955 Printed all double excitations greater than 0.199642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1999 % Double Excitation Contribution (+/-): 0.1992 % / 98.6008 % ||T1||/||T2|| : 0.1102 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 | | -0.072316 | | 3 2 | 1 1 | 17 | | 0.072316 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471465 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484178 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.484178 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.021908 Printed all double excitations greater than 0.198796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3817 % Double Excitation Contribution (+/-): 2.4274 % / 93.1910 % ||T1||/||T2|| : 0.2141 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 | | 0.134709 | | 2 3 | 2 1 | 33 | | 0.047613 | | 3 2 | 1 1 | 17 | | -0.134709 | | 3 2 | 2 1 | 18 | | -0.047613 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.774620 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.297845 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.297845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.041865 Printed all double excitations greater than 0.195569 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= 0.364053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314643 8.561875 2 0.367225 9.992688 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= 0.367225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314551 8.559356 2 0.367118 9.989791 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= 0.367118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314554 8.559441 2 0.367122 9.989887 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.907969366230191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3595 % Double Excitation Contribution (+/-): 0.0697 % / 99.5708 % ||T1||/||T2|| : 0.0601 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 | | -0.037586 | | 3 2 | 1 1 | 17 | | -0.037586 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484268 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480515 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480515 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.011992 Printed all double excitations greater than 0.199640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2231 % Double Excitation Contribution (+/-): 0.1967 % / 98.5802 % ||T1||/||T2|| : 0.1113 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 | | -0.073010 | | 3 2 | 1 1 | 17 | | 0.073010 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.473006 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483137 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.483137 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.022119 Printed all double excitations greater than 0.198773 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316060 8.600434 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316018 8.599276 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.959073356631109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3607 % Double Excitation Contribution (+/-): 0.0697 % / 99.5696 % ||T1||/||T2|| : 0.0602 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 | | -0.037649 | | 3 2 | 1 1 | 17 | | -0.037649 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484306 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480430 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480430 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.012011 Printed all double excitations greater than 0.199639 ******************************************************************************* -------------------------- 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= 0.558794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035063575 5.5376896843 2 0.3089872703 8.4079713269 3 0.5264959378 14.3266832481 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.071584596686662 @@ 5 2 -108.966103683976527 @@ 5 3 -108.748595016443076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8003 % Double Excitation Contribution : 4.1997 % ||T1||/||T2|| : 4.7761 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 | | -0.686554 | | 7 3 | 1 1 | 73 | | 0.686554 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054374 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062883 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054374 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2992 % Double Excitation Contribution : 3.7008 % ||T1||/||T2|| : 5.1011 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 | | -0.240302 | | 5 1 | 2 2 | 30 | | -0.306016 | | 6 2 | 1 1 | 57 | | 0.624405 | | 7 3 | 1 1 | 73 | | 0.624405 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058841 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5476 % Double Excitation Contribution : 7.4524 % ||T1||/||T2|| : 3.5240 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 | | 0.901549 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064146 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076617 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084313 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084313 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059239 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054598 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= 0.526496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204426 5.562714 2 0.311615 8.479484 3 0.527164 14.344859 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= 0.527164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204408 5.562232 2 0.311568 8.478188 3 0.527152 14.344529 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.747939179912677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7953 % Double Excitation Contribution : 4.2047 % ||T1||/||T2|| : 4.7732 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 | | -0.686497 | | 7 3 | 1 1 | 73 | | 0.686497 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054216 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062773 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054216 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195750 Printed all double excitations greater than 0.041011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2820 % Double Excitation Contribution : 3.7180 % ||T1||/||T2|| : 5.0888 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 | | -0.244257 | | 5 1 | 2 2 | 30 | | -0.308793 | | 6 2 | 1 1 | 57 | | 0.622777 | | 7 3 | 1 1 | 73 | | 0.622777 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058763 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5726 % Double Excitation Contribution : 7.4274 % ||T1||/||T2|| : 3.5304 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 | | 0.901089 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064055 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076490 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084144 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084144 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054507 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= 0.311568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209654 5.704969 2 0.325592 8.859816 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= 0.325592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209352 5.696765 2 0.324831 8.839089 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= 0.324831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209368 5.697193 2 0.324868 8.840111 Converged root to diff. -0.000038 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.950222853095354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7708 % Double Excitation Contribution : 4.2292 % ||T1||/||T2|| : 4.7587 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 | | -0.686198 | | 7 3 | 1 1 | 73 | | 0.686198 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053312 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062163 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053312 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1902 % Double Excitation Contribution : 3.8098 % ||T1||/||T2|| : 5.0248 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 | | -0.265719 | | 5 1 | 2 2 | 30 | | -0.323064 | | 6 2 | 1 1 | 57 | | 0.613776 | | 7 3 | 1 1 | 73 | | 0.613776 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058232 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039037 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211710 5.760917 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211667 5.759757 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.063423762938157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7612 % Double Excitation Contribution : 4.2388 % ||T1||/||T2|| : 4.7531 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 | | -0.686065 | | 7 3 | 1 1 | 73 | | 0.686065 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.052865 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061844 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052865 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041176 ******************************************************************************* -------------------------- 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= 0.438685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017087616 2.7676361891 2 0.1488523950 4.0504797121 3 0.4314351814 11.7399484824 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.173382192644027 @@ 5 2 -109.126238559188224 @@ 5 3 -108.843655772843462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.1672 % / 0.5066 % ||T1||/||T2|| : 12.1415 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 | | 0.691584 | | 7 3 | 1 1 | 73 | | 0.691584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005600 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005600 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005600 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005600 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2897 % Double Excitation Contribution (+/-): 0.1112 % / 0.5991 % ||T1||/||T2|| : 11.8229 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 | | 0.694987 | | 7 3 | 1 1 | 73 | | -0.694987 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005762 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004871 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005762 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004871 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009780 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004294 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008966 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011646 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007120 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004758 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004911 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009904 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003952 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004818 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003884 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004289 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003410 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003410 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005359 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008966 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004308 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011646 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004010 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007120 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004758 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009904 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004818 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003884 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004289 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009780 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004294 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004911 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005071 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011128 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003534 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003542 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004068 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003669 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004444 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003996 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013258 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003554 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003405 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004846 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004927 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008113 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004952 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003427 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011083 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003525 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003448 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003828 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003534 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004444 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003996 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005071 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011128 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004068 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003669 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003542 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003525 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003554 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003405 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004846 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003427 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004927 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008113 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004952 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011083 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013258 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003448 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003828 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005764 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007411 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005757 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005005 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006348 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005764 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005359 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007411 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004308 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004010 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005757 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005005 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006348 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1600 % Double Excitation Contribution (+/-): 0.2797 % / 1.5603 % ||T1||/||T2|| : 7.3040 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 | | 0.801864 | | 5 1 | 2 2 | 30 | | 0.524360 | | 5 1 | 3 2 | 31 | | 0.231634 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027129 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= 0.431435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101763 2.769106 2 0.148983 4.054047 3 0.431474 11.741017 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.843616494750776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.1672 % / 0.5066 % ||T1||/||T2|| : 12.1414 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 | | 0.691584 | | 7 3 | 1 1 | 73 | | 0.691584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005601 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005601 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005601 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005601 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2898 % Double Excitation Contribution (+/-): 0.1112 % / 0.5990 % ||T1||/||T2|| : 11.8243 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 | | 0.694981 | | 7 3 | 1 1 | 73 | | -0.694981 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005764 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004872 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005764 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004872 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009769 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004292 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008973 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011661 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007130 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004762 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004908 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009900 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003949 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004817 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003883 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004288 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003408 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003408 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005360 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008973 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004304 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011661 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004008 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007130 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004762 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009900 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004817 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003883 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004288 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009769 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004292 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004908 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003949 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005070 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003707 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011124 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003535 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003541 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004067 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003667 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004445 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003994 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013250 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003959 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003555 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003406 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003586 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004845 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004918 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008107 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004951 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003426 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011079 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003524 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003450 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003827 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003535 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004445 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003994 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005070 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003707 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011124 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004067 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003667 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003541 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003524 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003555 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003406 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004845 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003426 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003586 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004918 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008107 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004951 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011079 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013250 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003959 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003450 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003827 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005762 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007403 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005756 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005003 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006346 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005762 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005360 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007403 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004304 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004008 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005756 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005003 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006346 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1600 % Double Excitation Contribution (+/-): 0.2797 % / 1.5603 % ||T1||/||T2|| : 7.3040 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 | | 0.801864 | | 5 1 | 2 2 | 30 | | 0.524359 | | 5 1 | 3 2 | 31 | | 0.231634 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027129 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= 0.148983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103789 2.824230 2 0.153234 4.169721 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= 0.153234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103765 2.823592 2 0.153182 4.168304 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.121908588951968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1665 % / 0.5011 % ||T1||/||T2|| : 12.1978 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 | | 0.691331 | | 7 3 | 1 1 | 73 | | 0.691331 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003447 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003447 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005719 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006047 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005025 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005719 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006047 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005025 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010490 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004710 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008177 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004320 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004593 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004060 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003880 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003756 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003756 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003880 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004227 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008177 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008198 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004698 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004320 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003294 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007018 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005303 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003655 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003420 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003483 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010490 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004710 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004593 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004060 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006275 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005568 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003776 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003396 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005568 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003396 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011012 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004646 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006274 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011012 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006274 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003376 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004757 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003530 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004182 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004166 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013049 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004013 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003773 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003907 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007798 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004828 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011198 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007225 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003421 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011198 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007225 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006926 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003948 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003836 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003847 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006275 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011012 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003396 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004182 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004166 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005568 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003776 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003396 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006274 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011012 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004646 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006274 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004757 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003530 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003376 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005568 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011198 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007225 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003773 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006926 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003421 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003836 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003907 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007798 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004828 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011198 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007225 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013049 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004013 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003847 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004227 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008198 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004698 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003294 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007018 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005303 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003655 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003420 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.1094 % / 0.6006 % ||T1||/||T2|| : 11.8260 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 | | 0.694734 | | 7 3 | 1 1 | 73 | | -0.694734 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005637 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005801 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004911 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005637 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005801 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004911 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009628 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004213 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009519 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012086 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007490 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004912 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004720 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009860 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006842 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003919 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004812 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003871 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004255 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004360 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003715 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003715 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005128 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009519 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004211 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012086 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003890 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007490 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004912 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009860 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006842 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004812 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003871 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004255 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004360 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009628 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004213 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004720 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003919 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004228 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005034 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011067 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004647 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004130 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006288 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003548 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003534 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003621 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003600 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004420 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003952 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013140 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003936 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003578 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006069 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003436 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004849 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004630 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008009 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004922 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003419 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011020 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007132 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003520 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003452 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003820 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005939 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004228 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003548 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004420 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003952 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005034 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011067 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004647 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004130 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006288 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004050 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003621 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003534 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003600 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003520 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003578 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006069 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003436 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004849 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003419 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004630 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008009 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004922 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011020 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007132 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013140 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003936 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003452 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003820 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005341 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003406 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007319 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005748 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004979 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006320 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004283 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005341 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003406 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005128 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007319 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004211 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003890 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005748 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004979 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006320 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104066 2.831770 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104064 2.831727 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.171026889221181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.1664 % / 0.5003 % ||T1||/||T2|| : 12.2068 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 | | 0.691300 | | 7 3 | 1 1 | 73 | | 0.691300 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003451 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003451 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005721 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006049 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005027 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005721 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006049 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005027 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010470 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004699 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008154 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004308 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004571 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004057 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003872 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003736 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003736 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003872 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004241 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008154 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008209 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004709 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004308 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003300 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007001 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005293 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003651 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003412 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003477 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010470 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004699 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004571 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004057 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006272 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005564 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003775 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003397 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005564 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003397 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011003 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006273 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011003 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006273 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003373 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004751 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003525 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013023 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004006 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003774 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003881 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007781 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004821 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011191 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007223 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003418 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011191 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007223 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003946 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003834 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003846 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006272 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011003 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003397 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004156 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005564 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003775 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003397 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006273 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011003 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006273 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004751 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003525 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003373 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005564 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011191 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007223 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003774 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006921 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003418 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003834 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003881 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007781 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004821 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011191 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007223 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013023 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004006 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003846 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004241 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008209 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004709 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003300 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007001 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005293 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003651 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003412 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 ******************************************************************************* -------------------------- 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= 0.644758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2120948049 5.7713932243 2 0.4618911962 12.5686988030 3 0.5991214362 16.3029235898 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.062996149358469 @@ 6 2 -108.813199758031118 @@ 6 3 -108.675969517997274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3001 % Double Excitation Contribution : 6.6999 % ||T1||/||T2|| : 3.7317 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 | | 0.955165 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141984 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085694 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2560 % Double Excitation Contribution : 5.7440 % ||T1||/||T2|| : 4.0509 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 | | 0.850012 | | 5 2 | 2 1 | 34 | | 0.407873 | | 5 2 | 3 1 | 35 | | 0.200748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106137 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6981 % Double Excitation Contribution : 66.3019 % ||T1||/||T2|| : 0.7129 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 | | 0.157264 | | 6 1 | 1 1 | 1 | | -0.526916 | | 6 1 | 1 2 | 17 | | 0.116566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594836 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.221822 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.116100 Printed all double excitations greater than 0.162852 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= 0.599121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212820 5.791129 2 0.462983 12.598412 3 0.601207 16.359668 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= 0.601207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212789 5.790283 2 0.462937 12.597164 3 0.601114 16.357136 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.673977264968542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3129 % Double Excitation Contribution : 6.6871 % ||T1||/||T2|| : 3.7355 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 | | 0.955193 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141930 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085657 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.849721 | | 5 2 | 2 1 | 34 | | 0.408683 | | 5 2 | 3 1 | 35 | | 0.201175 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105195 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0190 % Double Excitation Contribution : 65.9810 % ||T1||/||T2|| : 0.7180 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 | | 0.156066 | | 6 1 | 1 1 | 1 | | -0.530028 | | 6 1 | 1 2 | 17 | | 0.117265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592991 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.220279 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.116652 Printed all double excitations greater than 0.162457 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= 0.462937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214755 5.843792 2 0.465882 12.677288 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= 0.465882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214719 5.842795 2 0.465824 12.675724 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.809266659187855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3547 % Double Excitation Contribution : 6.6453 % ||T1||/||T2|| : 3.7481 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 | | 0.955310 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141665 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085469 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3837 % Double Excitation Contribution : 5.6163 % ||T1||/||T2|| : 4.0994 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 | | 0.848898 | | 5 2 | 2 1 | 34 | | 0.410953 | | 5 2 | 3 1 | 35 | | 0.202257 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.102707 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047398 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217626 5.921892 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217598 5.921133 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.057493299422489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4306 % Double Excitation Contribution : 6.5694 % ||T1||/||T2|| : 3.7712 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 | | 0.955558 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141039 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085002 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193319 Printed all double excitations greater than 0.051262 ******************************************************************************* -------------------------- 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= 0.635464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708230421 4.6483314316 2 0.4235116379 11.5243378962 3 0.5739697199 15.6185105740 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.104267912090222 @@ 6 2 -108.851579316334195 @@ 6 3 -108.701121234297887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.2611 % / 1.2260 % ||T1||/||T2|| : 8.1391 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 | | 0.979038 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028157 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7384 % Double Excitation Contribution (+/-): 0.1711 % / 1.0905 % ||T1||/||T2|| : 8.8468 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 | | 0.822822 | | 5 2 | 2 1 | 34 | | 0.485477 | | 5 2 | 3 1 | 35 | | 0.242567 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040767 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4783 % Double Excitation Contribution (+/-): 13.6513 % / 69.8704 % ||T1||/||T2|| : 0.4442 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 | | -0.153806 | | 6 1 | 1 1 | 1 | | 0.344598 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.533188 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.348743 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.081187 Printed all double excitations greater than 0.182780 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= 0.573970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171768 4.674057 2 0.424764 11.558423 3 0.577057 15.702526 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= 0.577057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171721 4.672759 2 0.424710 11.556935 3 0.576910 15.698522 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= 0.576910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171723 4.672811 2 0.424712 11.557006 3 0.576917 15.698702 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.698174254606670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5162 % Double Excitation Contribution (+/-): 0.2599 % / 1.2239 % ||T1||/||T2|| : 8.1484 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 | | 0.978990 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028347 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7484 % Double Excitation Contribution (+/-): 0.1703 % / 1.0813 % ||T1||/||T2|| : 8.8826 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 | | 0.822021 | | 5 2 | 2 1 | 34 | | 0.486572 | | 5 2 | 3 1 | 35 | | 0.243091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040280 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3228 % Double Excitation Contribution (+/-): 13.3361 % / 69.3411 % ||T1||/||T2|| : 0.4577 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 | | -0.155226 | | 6 1 | 1 1 | 1 | | 0.354664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.528041 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.344553 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.083241 Printed all double excitations greater than 0.181854 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= 0.424712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173766 4.728415 2 0.427422 11.630745 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= 0.427422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173737 4.727635 2 0.427382 11.629669 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.847708487430040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5256 % Double Excitation Contribution (+/-): 0.2571 % / 1.2173 % ||T1||/||T2|| : 8.1746 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 | | 0.978886 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028698 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.1685 % / 1.0615 % ||T1||/||T2|| : 8.9608 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 | | 0.820279 | | 5 2 | 2 1 | 34 | | 0.488959 | | 5 2 | 3 1 | 35 | | 0.244175 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039240 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.029606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176457 4.801645 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176436 4.801059 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.098655287943217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5413 % Double Excitation Contribution (+/-): 0.2525 % / 1.2062 % ||T1||/||T2|| : 8.2190 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 | | 0.978778 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029141 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024156 ******************************************************************************* -------------------------- 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= 0.644758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2120948049 5.7713932243 2 0.4618911962 12.5686988030 3 0.5991214362 16.3029235898 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.062996149358469 @@ 7 2 -108.813199758031132 @@ 7 3 -108.675969517997274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3001 % Double Excitation Contribution : 6.6999 % ||T1||/||T2|| : 3.7317 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 | | 0.955165 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085694 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141984 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2560 % Double Excitation Contribution : 5.7440 % ||T1||/||T2|| : 4.0509 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 | | 0.850012 | | 5 3 | 2 1 | 42 | | 0.407873 | | 5 3 | 3 1 | 43 | | 0.200748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106137 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6981 % Double Excitation Contribution : 66.3019 % ||T1||/||T2|| : 0.7129 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 | | 0.157264 | | 7 1 | 1 1 | 1 | | -0.526916 | | 7 1 | 1 2 | 17 | | 0.116566 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.221822 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594836 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.116100 Printed all double excitations greater than 0.162852 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= 0.599121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212820 5.791129 2 0.462983 12.598412 3 0.601207 16.359668 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= 0.601207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212789 5.790283 2 0.462937 12.597164 3 0.601114 16.357136 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.673977264968542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3129 % Double Excitation Contribution : 6.6871 % ||T1||/||T2|| : 3.7355 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 | | 0.955193 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085657 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141930 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.849721 | | 5 3 | 2 1 | 42 | | 0.408683 | | 5 3 | 3 1 | 43 | | 0.201175 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105195 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0190 % Double Excitation Contribution : 65.9810 % ||T1||/||T2|| : 0.7180 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 | | 0.156066 | | 7 1 | 1 1 | 1 | | -0.530028 | | 7 1 | 1 2 | 17 | | 0.117265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.220279 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592991 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.116652 Printed all double excitations greater than 0.162457 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= 0.462937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214755 5.843792 2 0.465882 12.677288 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= 0.465882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214719 5.842795 2 0.465824 12.675724 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.809266659187855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3547 % Double Excitation Contribution : 6.6453 % ||T1||/||T2|| : 3.7481 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 | | 0.955310 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085469 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141665 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3837 % Double Excitation Contribution : 5.6163 % ||T1||/||T2|| : 4.0994 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 | | 0.848898 | | 5 3 | 2 1 | 42 | | 0.410953 | | 5 3 | 3 1 | 43 | | 0.202257 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.102707 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047398 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217626 5.921892 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217598 5.921133 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.057493299422489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4306 % Double Excitation Contribution : 6.5694 % ||T1||/||T2|| : 3.7712 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 | | 0.955558 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085002 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141039 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193319 Printed all double excitations greater than 0.051262 ******************************************************************************* -------------------------- 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= 0.635464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1708230421 4.6483314316 2 0.4235116379 11.5243378962 3 0.5739697199 15.6185105740 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.104267912090222 @@ 7 2 -108.851579316334195 @@ 7 3 -108.701121234297901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.2611 % / 1.2260 % ||T1||/||T2|| : 8.1391 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 | | 0.979038 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051693 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7384 % Double Excitation Contribution (+/-): 0.1711 % / 1.0905 % ||T1||/||T2|| : 8.8468 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 | | 0.822822 | | 5 3 | 2 1 | 42 | | 0.485477 | | 5 3 | 3 1 | 43 | | 0.242567 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040767 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4783 % Double Excitation Contribution (+/-): 13.6513 % / 69.8704 % ||T1||/||T2|| : 0.4442 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 | | -0.153806 | | 7 1 | 1 1 | 1 | | 0.344598 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.348743 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.533188 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.081187 Printed all double excitations greater than 0.182780 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= 0.573970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171768 4.674057 2 0.424764 11.558423 3 0.577057 15.702526 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= 0.577057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171721 4.672759 2 0.424710 11.556935 3 0.576910 15.698522 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= 0.576910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171723 4.672811 2 0.424712 11.557006 3 0.576917 15.698702 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.698174254606670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5162 % Double Excitation Contribution (+/-): 0.2599 % / 1.2239 % ||T1||/||T2|| : 8.1484 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 | | 0.978990 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051655 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7484 % Double Excitation Contribution (+/-): 0.1703 % / 1.0813 % ||T1||/||T2|| : 8.8826 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 | | 0.822021 | | 5 3 | 2 1 | 42 | | 0.486572 | | 5 3 | 3 1 | 43 | | 0.243091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040280 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3228 % Double Excitation Contribution (+/-): 13.3361 % / 69.3411 % ||T1||/||T2|| : 0.4577 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 | | -0.155226 | | 7 1 | 1 1 | 1 | | 0.354664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.344553 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.528041 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.083241 Printed all double excitations greater than 0.181854 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= 0.424712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173766 4.728415 2 0.427422 11.630745 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= 0.427422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173737 4.727635 2 0.427382 11.629669 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.847708487430040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5256 % Double Excitation Contribution (+/-): 0.2571 % / 1.2173 % ||T1||/||T2|| : 8.1746 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 | | 0.978886 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051494 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.1685 % / 1.0615 % ||T1||/||T2|| : 8.9608 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 | | 0.820279 | | 5 3 | 2 1 | 42 | | 0.488959 | | 5 3 | 3 1 | 43 | | 0.244175 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039240 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.029606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176457 4.801645 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176436 4.801059 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.098655287943217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5413 % Double Excitation Contribution (+/-): 0.2525 % / 1.2062 % ||T1||/||T2|| : 8.2190 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 | | 0.978778 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051200 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024156 ******************************************************************************* -------------------------- 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= 0.726956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1783610533 4.8534511483 2 0.1979480836 5.3864413577 3 0.6955949006 18.9281000960 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.096729900973074 @@ 8 2 -109.077142870587025 @@ 8 3 -108.579496053583597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3179 % Double Excitation Contribution : 2.6821 % ||T1||/||T2|| : 6.0236 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 | | 0.690946 | | 7 2 | 1 1 | 17 | | -0.690946 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009242 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010383 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008449 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009242 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010383 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008449 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011313 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022610 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012430 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011621 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011095 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009791 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007582 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017337 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019226 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012890 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006845 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011095 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012487 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011459 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007560 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022610 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012430 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011621 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011095 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012487 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009791 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007582 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011459 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007560 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011313 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017337 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019226 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012890 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006845 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011095 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011687 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008373 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021587 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010389 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012258 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021587 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012258 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007581 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007686 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007434 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010389 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007082 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007082 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009619 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009619 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022272 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022272 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014357 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014357 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006711 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011687 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008373 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010389 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010389 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021587 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012258 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021587 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012258 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007581 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007686 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007434 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022272 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007082 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009619 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007082 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009619 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022272 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014357 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014357 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006711 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011313 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011095 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008513 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008913 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015038 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008892 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006816 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011095 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.008034 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011130 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012487 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007550 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006875 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007833 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015309 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011313 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011095 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015309 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008892 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008913 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011095 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.008034 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011130 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012487 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007550 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006875 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007833 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008513 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015038 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.006551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8338 % Double Excitation Contribution : 4.1662 % ||T1||/||T2|| : 4.7961 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 | | 0.686907 | | 7 2 | 1 1 | 17 | | 0.686907 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055331 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063492 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055331 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7335 % Double Excitation Contribution : 18.2665 % ||T1||/||T2|| : 2.1153 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 | | 0.630766 | | 7 2 | 2 1 | 18 | | 0.630778 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098918 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109809 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098916 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109810 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099502 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099503 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150739 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.105035 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.105033 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.180813 Printed all double excitations greater than 0.085479 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= 0.695595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179542 4.885599 2 0.199098 5.417721 3 0.696410 18.950287 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= 0.696410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179514 4.884826 2 0.199070 5.416960 3 0.696391 18.949764 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.578699925554830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3073 % Double Excitation Contribution : 2.6927 % ||T1||/||T2|| : 6.0114 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 | | 0.690859 | | 7 2 | 1 1 | 17 | | -0.690859 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009270 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010404 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008474 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009270 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010404 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008474 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011312 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022836 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012619 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011758 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011088 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009811 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007593 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017519 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019389 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013011 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006897 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011088 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012485 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011489 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007574 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022836 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012619 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011758 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011088 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012485 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009811 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007593 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011489 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007574 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011312 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017519 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019389 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013011 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006897 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011088 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008375 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021583 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010388 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012259 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021583 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012259 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007579 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007667 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007439 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010388 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009636 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009636 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022268 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022268 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014358 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014358 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006718 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008375 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010388 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010388 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021583 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012259 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021583 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012259 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007579 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007667 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007439 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022268 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009636 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009636 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022268 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014358 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014358 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006718 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011312 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011088 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008712 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008908 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015043 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008889 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006825 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011088 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.007937 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011028 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012485 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007531 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006862 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007828 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015482 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013365 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011312 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011088 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015482 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008889 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013365 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008908 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011088 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.007937 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011028 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012485 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007531 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006862 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007828 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008712 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015043 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.006564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8266 % Double Excitation Contribution : 4.1734 % ||T1||/||T2|| : 4.7918 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 | | 0.686834 | | 7 2 | 1 1 | 17 | | 0.686834 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055147 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063367 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055147 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8863 % Double Excitation Contribution : 18.1137 % ||T1||/||T2|| : 2.1262 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 | | 0.631315 | | 7 2 | 2 1 | 18 | | 0.631323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098719 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109547 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098718 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109548 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098395 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098396 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150059 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.104616 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.104615 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.180982 Printed all double excitations greater than 0.085120 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= 0.199070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192499 5.238155 2 0.211905 5.766224 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= 0.211905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192258 5.231597 2 0.211664 5.759658 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= 0.211664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192262 5.231716 2 0.211668 5.759778 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.063423004522974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1982 % Double Excitation Contribution : 2.8018 % ||T1||/||T2|| : 5.8899 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 | | 0.689925 | | 7 2 | 1 1 | 17 | | -0.689925 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009565 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010641 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008731 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009565 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010641 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008731 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025163 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014431 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013144 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006724 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009986 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007696 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019286 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020934 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014208 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007401 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012438 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008556 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011811 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007715 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025163 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014431 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013144 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006724 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012438 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008556 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009986 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007696 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011811 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007715 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019286 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020934 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014208 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007401 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011690 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008394 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021500 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010337 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021500 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007522 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007449 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007464 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010337 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022182 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022182 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006752 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008050 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011690 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008394 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010337 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010337 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021500 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021500 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007522 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007449 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007464 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022182 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022182 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006752 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008050 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006858 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009086 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010647 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008836 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015061 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008855 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006892 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009916 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012438 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007330 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007749 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008556 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017149 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013235 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017149 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006858 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008855 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013235 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008836 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006892 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009916 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012438 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007330 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007749 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008556 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009086 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010647 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015061 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.006695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7613 % Double Excitation Contribution : 4.2387 % ||T1||/||T2|| : 4.7531 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 | | 0.686062 | | 7 2 | 1 1 | 17 | | 0.686062 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052869 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061853 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052869 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041176 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192622 5.241507 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192618 5.241409 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.082472721623773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1956 % Double Excitation Contribution : 2.8044 % ||T1||/||T2|| : 5.8872 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 | | 0.689905 | | 7 2 | 1 1 | 17 | | -0.689905 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009574 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010652 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008738 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009574 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010652 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008738 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011278 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025209 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014477 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013178 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006741 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011007 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009987 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007698 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019322 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020973 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014237 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007415 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011007 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012437 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008555 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011815 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007717 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025209 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014477 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013178 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006741 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011007 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012437 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008555 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009987 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007698 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011815 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007717 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011278 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019322 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020973 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014237 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007415 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011007 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008395 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021497 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010336 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021497 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007520 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007446 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007465 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010336 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022180 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022180 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006754 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008049 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008395 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010336 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010336 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021497 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021497 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007520 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007446 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007465 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022180 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022180 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006754 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008049 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011278 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006896 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011007 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009143 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010692 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008833 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015055 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008853 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011007 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006871 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009893 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012437 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007327 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007747 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008555 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017188 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013227 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011278 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011007 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017188 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006896 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008853 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013227 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008833 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011007 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006871 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009893 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012437 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007327 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007747 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008555 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009143 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010692 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015055 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.006698 ******************************************************************************* -------------------------- 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= 0.725899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424837256 3.8771794004 2 0.1714568968 4.6655794931 3 0.6363126058 17.3149467942 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.132607228652901 @@ 8 2 -109.103634057475617 @@ 8 3 -108.638778348427820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2917 % Double Excitation Contribution (+/-): 0.1139 % / 0.5944 % ||T1||/||T2|| : 11.8400 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 | | 0.695352 | | 7 2 | 1 1 | 17 | | 0.695352 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005510 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005701 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004807 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005510 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005701 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004807 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005558 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005463 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004031 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005775 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003999 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012432 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007807 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006892 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003408 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005558 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005463 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004031 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005775 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003999 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012432 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004440 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007807 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004175 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006892 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003408 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005945 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004221 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011186 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004472 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004040 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003699 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006301 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003512 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004661 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004129 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003548 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004084 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003729 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003585 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005111 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013370 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003980 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003511 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003574 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006003 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004825 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003527 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005345 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008220 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004976 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005030 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003432 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011143 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007152 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003444 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003831 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005945 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004221 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003699 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005111 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003512 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004661 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004129 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011186 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006301 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004084 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003729 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003548 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003585 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004472 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004040 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011143 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003511 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006003 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003574 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004825 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003432 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005345 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008220 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004976 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003527 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005030 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007152 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013370 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003980 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003444 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003831 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005386 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005785 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003854 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007253 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004333 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005770 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005188 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006375 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003833 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003465 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003986 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004296 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005021 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004711 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003920 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005386 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005785 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004175 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005770 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005021 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004711 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004333 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003920 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005188 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006375 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003833 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003465 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003986 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004296 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004440 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003854 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007253 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7875 % Double Excitation Contribution (+/-): 0.1355 % / 1.0770 % ||T1||/||T2|| : 9.0261 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 | | -0.695661 | | 7 2 | 1 1 | 17 | | 0.695661 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028793 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032343 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028793 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7047 % Double Excitation Contribution (+/-): 0.7782 % / 96.5171 % ||T1||/||T2|| : 0.1667 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 | | 0.055124 | | 6 3 | 2 1 | 34 | | -0.044096 | | 7 2 | 2 1 | 18 | | -0.044096 | | 8 1 | 1 2 | 9 | | -0.129682 | | 8 1 | 2 2 | 10 | | 0.048623 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672941 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.032892 Printed all double excitations greater than 0.197277 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= 0.636313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144777 3.939586 2 0.174024 4.735436 3 0.640392 17.425951 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= 0.640392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144684 3.937043 2 0.173922 4.732661 3 0.640212 17.421049 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= 0.640212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144688 3.937156 2 0.173927 4.732784 3 0.640219 17.421256 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.634871539053321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2908 % Double Excitation Contribution (+/-): 0.1129 % / 0.5962 % ||T1||/||T2|| : 11.8326 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 | | 0.695221 | | 7 2 | 1 1 | 17 | | 0.695221 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005538 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005724 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004830 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005538 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005724 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004830 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005725 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005609 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004130 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005777 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004003 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012543 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007925 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003448 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005725 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005609 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004130 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005777 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004003 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005598 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012543 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004391 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007925 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004119 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003448 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005946 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004223 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011166 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004464 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004025 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003702 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006299 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003521 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004659 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003546 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004080 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003708 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003589 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005098 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013331 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003974 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003528 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003580 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006018 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003373 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004834 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003526 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005195 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008181 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004968 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005022 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003431 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011123 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007150 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003447 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003830 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005946 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004223 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003702 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005098 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003521 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004659 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011166 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006299 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004080 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003708 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003546 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003589 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004464 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004025 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011123 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003528 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006018 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003373 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003580 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004834 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003431 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005195 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008181 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004968 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003526 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005022 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007150 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013331 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003974 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003447 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003830 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005379 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005778 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003998 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007228 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004319 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005765 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005091 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006367 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003811 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003446 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004294 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004812 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004855 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003906 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005379 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005778 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004119 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005765 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004812 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004855 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004319 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003906 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005091 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006367 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003811 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003446 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004294 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005598 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004391 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003998 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007228 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.1347 % / 1.0734 % ||T1||/||T2|| : 9.0432 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 | | -0.695556 | | 7 2 | 1 1 | 17 | | 0.695556 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028431 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032134 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028431 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7905 % Double Excitation Contribution (+/-): 0.7715 % / 96.4381 % ||T1||/||T2|| : 0.1694 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 | | 0.056246 | | 6 3 | 2 1 | 34 | | -0.046018 | | 7 2 | 2 1 | 18 | | -0.046018 | | 8 1 | 1 2 | 9 | | -0.131063 | | 8 1 | 2 2 | 10 | | 0.048784 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672505 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.033409 Printed all double excitations greater than 0.197190 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= 0.173927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152910 4.160893 2 0.183319 4.988355 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= 0.183319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152792 4.157670 2 0.183186 4.984755 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= 0.183186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152793 4.157715 2 0.183188 4.984806 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.091902684075166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.1095 % / 0.6004 % ||T1||/||T2|| : 11.8257 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 | | 0.694753 | | 7 2 | 1 1 | 17 | | 0.694753 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005633 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005798 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004908 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005633 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005798 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004908 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006253 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006070 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004444 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004005 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012860 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008283 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007239 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003571 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006253 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006070 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004444 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004005 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005151 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012860 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004217 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008283 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003900 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007239 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003571 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005940 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011071 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004422 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003955 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003708 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003548 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004051 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003625 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005037 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013147 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003937 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003577 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006066 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003434 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004651 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008015 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004924 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004980 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003420 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011024 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007133 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003453 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003821 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005940 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003708 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005037 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003548 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011071 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004051 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003625 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004422 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003955 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011024 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003577 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006066 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003434 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003420 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004651 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008015 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004924 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004980 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007133 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013147 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003937 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003453 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003821 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005343 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005741 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003939 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004454 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007113 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004258 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003378 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004735 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006322 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003720 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004100 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005310 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003840 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005343 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005741 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003900 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004100 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005310 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004258 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003840 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004735 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006322 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003720 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005151 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003939 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004217 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004454 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007113 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8134 % Double Excitation Contribution (+/-): 0.1312 % / 1.0555 % ||T1||/||T2|| : 9.1253 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 | | -0.695195 | | 7 2 | 1 1 | 17 | | 0.695195 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027022 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.031294 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027022 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.031294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153187 4.168418 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153182 4.168286 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.121909248513390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.1094 % / 0.6005 % ||T1||/||T2|| : 11.8258 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 | | 0.694740 | | 7 2 | 1 1 | 17 | | 0.694740 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005636 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005802 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004911 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005636 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005802 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004911 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006269 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006082 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004453 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004004 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012871 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008293 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007246 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003575 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006269 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006082 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004453 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004004 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005131 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012871 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004215 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008293 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003891 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007246 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003575 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005939 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011069 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004420 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003953 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003709 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003547 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004131 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004050 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003623 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005035 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013142 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003936 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003578 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006070 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003436 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004637 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008011 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004923 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004979 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003419 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011022 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007132 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003452 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003820 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005939 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003709 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005035 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003547 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004131 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011069 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004050 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003623 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004420 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003953 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011022 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003578 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006070 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003436 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003419 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004637 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008011 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004923 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004979 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007132 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013142 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003936 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003452 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003820 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005341 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005740 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003960 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004465 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007107 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004255 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003376 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004724 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006320 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003716 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004080 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005321 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003836 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005341 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005740 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003891 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004080 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005321 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004255 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003836 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004724 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006320 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003716 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005131 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003960 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004215 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004465 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007107 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003370 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7694569189 Total MP2 energy: -109.2928544393 Total CC2 energy: -109.3196054391 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5452271 | 14.83638 | 119663.515 | 92.96 | | ^1Ag | 2 | 0.6483126 | 17.64148 | 142288.176 | 94.22 | | ^1Ag | 3 | 0.6556052 | 17.83992 | 143888.705 | 92.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5214470 | 14.18929 | 114444.380 | 97.52 | | ^3Ag | 2 | 0.6244616 | 16.99247 | 137053.487 | 98.03 | | ^3Ag | 3 | 0.6449254 | 17.54931 | 141544.764 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 | | ^1B3u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 | | ^1B3u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 | | ^3B3u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 | | ^3B3u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 | | ^1B2u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 | | ^1B2u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 | | ^3B2u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 | | ^3B2u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6483122 | 17.64147 | 142288.080 | 92.47 | | ^1B1g | 2 | 0.6546330 | 17.81347 | 143675.325 | 93.19 | | ^1B1g | 3 | 0.9620967 | 26.17998 | 211155.819 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6449277 | 17.54937 | 141545.258 | 98.16 | | ^3B1g | 2 | 0.6544870 | 17.80950 | 143643.293 | 97.85 | | ^3B1g | 3 | 0.9607594 | 26.14359 | 210862.304 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2747278 | 7.47572 | 60295.790 | 97.15 | | ^1B1u | 2 | 0.3997406 | 10.87750 | 87732.924 | 96.46 | | ^1B1u | 3 | 0.5401420 | 14.69801 | 118547.471 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1653246 | 4.49871 | 36284.546 | 99.37 | | ^3B1u | 2 | 0.2086974 | 5.67894 | 45803.776 | 99.33 | | ^3B1u | 3 | 0.4568903 | 12.43262 | 100275.821 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 | | ^1B2g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 | | ^1B2g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 | | ^3B2g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 | | ^3B2g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 | | ^1B3g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 | | ^1B3g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 | | ^3B3g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 | | ^3B3g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2481692 | 6.75303 | 54466.839 | 97.61 | | ^1Au | 2 | 0.2747279 | 7.47573 | 60295.810 | 97.15 | | ^1Au | 3 | 0.7628885 | 20.75925 | 167434.676 | 94.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2086968 | 5.67893 | 45803.652 | 99.33 | | ^3Au | 2 | 0.2459743 | 6.69330 | 53985.108 | 99.12 | | ^3Au | 3 | 0.7587125 | 20.64562 | 166518.155 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7743783420 2 ^1Ag -108.6712928012 3 ^1Ag -108.6640002543 1 ^3Ag -108.7981584731 2 ^3Ag -108.6951437972 3 ^3Ag -108.6746800335 1 ^1B3u -108.8572069372 2 ^1B3u -108.7454611237 3 ^1B3u -108.6928632279 1 ^3B3u -108.9307620144 2 ^3B3u -108.7637197122 3 ^3B3u -108.6994596864 1 ^1B2u -108.8572069372 2 ^1B2u -108.7454611237 3 ^1B2u -108.6928632279 1 ^3B2u -108.9307620144 2 ^3B2u -108.7637197122 3 ^3B2u -108.6994596864 1 ^1B1g -108.6712932394 2 ^1B1g -108.6649724832 3 ^1B1g -108.3575087289 1 ^3B1g -108.6746777824 2 ^3B1g -108.6651184316 3 ^3B1g -108.3588460822 1 ^1B1u -109.0448776010 2 ^1B1u -108.9198648229 3 ^1B1u -108.7794634134 1 ^3B1u -109.1542808805 2 ^3B1u -109.1109080790 3 ^3B1u -108.8627151769 1 ^1B2g -109.0775083466 2 ^1B2g -108.7900643761 3 ^1B2g -108.6433833227 1 ^3B2g -109.1135060438 2 ^3B2g -108.8320622421 3 ^3B2g -108.6562117751 1 ^1B3g -109.0775083466 2 ^1B3g -108.7900643761 3 ^1B3g -108.6433833227 1 ^3B3g -109.1135060438 2 ^3B3g -108.8320622421 3 ^3B3g -108.6562117751 1 ^1Au -109.0714362584 2 ^1Au -109.0448775139 3 ^1Au -108.5567169140 1 ^3Au -109.1109086442 2 ^3Au -109.0736311839 3 ^3Au -108.5608928910 Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3196054391 Total CCSD energy: -109.2335126435 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3913664 | 10.64962 | 85894.988 | 1.66 | | ^1Ag | 2 | 0.5245125 | 14.27271 | 115117.188 | 27.53 | | ^1Ag | 3 | 0.5321901 | 14.48163 | 116802.221 | 1.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3900590 | 10.61405 | 85608.057 | 0.50 | | ^3Ag | 2 | 0.5316193 | 14.46610 | 116676.943 | 98.35 | | ^3Ag | 3 | 0.5658951 | 15.39879 | 124199.620 | 57.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 | | ^1B3u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 | | ^1B3u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 | | ^3B3u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 | | ^3B3u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 | | ^1B2u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 | | ^1B2u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 | | ^3B2u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 | | ^3B2u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4519386 | 12.29787 | 99189.051 | 0.03 | | ^1B1g | 2 | 0.5245126 | 14.27271 | 115117.203 | 17.12 | | ^1B1g | 3 | 0.5321899 | 14.48162 | 116802.174 | 0.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3900590 | 10.61405 | 85608.062 | 0.50 | | ^3B1g | 2 | 0.4487828 | 12.21200 | 98496.431 | 2.41 | | ^3B1g | 3 | 0.5460075 | 14.85762 | 119834.795 | 41.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2243316 | 6.10437 | 49235.085 | 95.59 | | ^1B1u | 2 | 0.3816706 | 10.38578 | 83767.004 | 95.88 | | ^1B1u | 3 | 0.5587941 | 15.20556 | 122641.132 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0994038 | 2.70492 | 21816.616 | 99.40 | | ^3B1u | 2 | 0.1559894 | 4.24469 | 34235.713 | 99.31 | | ^3B1u | 3 | 0.4386853 | 11.93723 | 96280.294 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 | | ^1B2g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 | | ^1B2g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 | | ^3B2g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 | | ^3B2g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 | | ^1B3g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 | | ^1B3g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 | | ^3B3g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 | | ^3B3g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2030683 | 5.52577 | 44568.341 | 96.93 | | ^1Au | 2 | 0.2243318 | 6.10438 | 49235.139 | 95.59 | | ^1Au | 3 | 0.7269555 | 19.78147 | 159548.291 | 88.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1559888 | 4.24467 | 34235.577 | 99.31 | | ^3Au | 2 | 0.1926466 | 5.24218 | 42281.034 | 98.90 | | ^3Au | 3 | 0.7258994 | 19.75273 | 159316.511 | 97.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8421462784 2 ^1Ag -108.7090001388 3 ^1Ag -108.7013225595 1 ^3Ag -108.8434536318 2 ^3Ag -108.7018933713 3 ^3Ag -108.6676175292 1 ^1B3u -108.8104734515 2 ^1B3u -108.6886015279 3 ^1B3u -108.6835468965 1 ^3B3u -108.8567185387 2 ^3B3u -108.7826640999 3 ^3B3u -108.7213858135 1 ^1B2u -108.8104734515 2 ^1B2u -108.6886015279 3 ^1B2u -108.6835468965 1 ^3B2u -108.8567185387 2 ^3B2u -108.7826640999 3 ^3B2u -108.7213858135 1 ^1B1g -108.7815740674 2 ^1B1g -108.7090000664 3 ^1B1g -108.7013227751 1 ^3B1g -108.8434536112 2 ^3B1g -108.7847298793 3 ^3B1g -108.6875051373 1 ^1B1u -109.0091810890 2 ^1B1u -108.8518420853 3 ^1B1u -108.6747185247 1 ^3B1u -109.1341088250 2 ^3B1u -109.0775232540 3 ^3B1u -108.7948273410 1 ^1B2g -109.0099424627 2 ^1B2g -108.7488422237 3 ^1B2g -108.5887546133 1 ^3B2g -109.0530845041 2 ^3B2g -108.7933384526 3 ^3B2g -108.5980484892 1 ^1B3g -109.0099424627 2 ^1B3g -108.7488422237 3 ^1B3g -108.5887546133 1 ^3B3g -109.0530845041 2 ^3B3g -108.7933384526 3 ^3B3g -108.5980484892 1 ^1Au -109.0304443363 2 ^1Au -109.0091808429 3 ^1Au -108.5065571339 1 ^3Au -109.0775238774 2 ^3Au -109.0408660781 3 ^3Au -108.5076132029 Total SCF energy: -108.7694569189 Total RSTAR energy: -109.2335126435 Total CC3 energy: -109.2750909542 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3137985 | 8.53889 | 68870.818 | 1.05 | | ^1Ag | 2 | 0.4400637 | 11.97474 | 96582.823 | 0.27 | | ^1Ag | 3 | 0.4539215 | 12.35183 | 99624.245 | 8.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3160191 | 8.59932 | 69358.170 | 0.36 | | ^3Ag | 2 | 0.4796067 | 13.05076 | 105261.499 | 12.39 | | ^3Ag | 3 | 0.4817790 | 13.10987 | 105738.261 | 7.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 | | ^1B3u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 | | ^1B3u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 | | ^3B3u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 | | ^3B3u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 | | ^1B2u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 | | ^1B2u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 | | ^3B2u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 | | ^3B2u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3799146 | 10.33800 | 83381.625 | 0.03 | | ^1B1g | 2 | 0.4400633 | 11.97473 | 96582.731 | 0.14 | | ^1B1g | 3 | 0.4539153 | 12.35166 | 99622.901 | 5.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3160176 | 8.59928 | 69357.845 | 0.36 | | ^3B1g | 2 | 0.3671216 | 9.98989 | 80573.874 | 1.22 | | ^3B1g | 3 | 0.4554658 | 12.39386 | 99963.193 | 4.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2116672 | 5.75976 | 46455.578 | 95.76 | | ^1B1u | 2 | 0.3248681 | 8.84011 | 71300.306 | 96.19 | | ^1B1u | 3 | 0.5271518 | 14.34453 | 115696.440 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1040641 | 2.83173 | 22839.422 | 99.33 | | ^3B1u | 2 | 0.1531824 | 4.16830 | 33619.643 | 99.29 | | ^3B1u | 3 | 0.4314745 | 11.74102 | 94697.697 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 | | ^1B2g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 | | ^1B2g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 | | ^3B2g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 | | ^3B2g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 | | ^1B3g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 | | ^1B3g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 | | ^3B3g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 | | ^3B3g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1926182 | 5.24141 | 42274.815 | 97.20 | | ^1Au | 2 | 0.2116679 | 5.75978 | 46455.745 | 95.76 | | ^1Au | 3 | 0.6963910 | 18.94976 | 152840.163 | 81.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1531817 | 4.16829 | 33619.498 | 99.29 | | ^3Au | 2 | 0.1831883 | 4.98481 | 40205.178 | 98.81 | | ^3Au | 3 | 0.6402194 | 17.42126 | 140511.919 | 2.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9612924146 2 ^1Ag -108.8350272308 3 ^1Ag -108.8211694919 1 ^3Ag -108.9590718768 2 ^3Ag -108.7954842711 3 ^3Ag -108.7933119840 1 ^1B3u -108.9134932314 2 ^1B3u -108.8055441162 3 ^1B3u -108.7723541802 1 ^3B3u -108.9256283046 2 ^3B3u -108.9150062017 3 ^3B3u -108.8587904076 1 ^1B2u -108.9134932314 2 ^1B2u -108.8055441162 3 ^1B2u -108.7723541802 1 ^3B2u -108.9256283046 2 ^3B2u -108.9150062017 3 ^3B2u -108.8587904076 1 ^1B1g -108.8951763149 2 ^1B1g -108.8350276459 3 ^1B1g -108.8211756132 1 ^3B1g -108.9590733566 2 ^3B1g -108.9079693662 3 ^3B1g -108.8196251315 1 ^1B1u -109.0634237629 2 ^1B1u -108.9502228531 3 ^1B1u -108.7479391799 1 ^3B1u -109.1710268892 2 ^3B1u -109.1219085890 3 ^3B1u -108.8436164948 1 ^1B2g -109.0574932994 2 ^1B2g -108.8092666592 3 ^1B2g -108.6739772650 1 ^3B2g -109.0986552879 2 ^3B2g -108.8477084874 3 ^3B2g -108.6981742546 1 ^1B3g -109.0574932994 2 ^1B3g -108.8092666592 3 ^1B3g -108.6739772650 1 ^3B3g -109.0986552879 2 ^3B3g -108.8477084874 3 ^3B3g -108.6981742546 1 ^1Au -109.0824727216 2 ^1Au -109.0634230045 3 ^1Au -108.5786999256 1 ^3Au -109.1219092485 2 ^3Au -109.0919026841 3 ^3Au -108.6348715391 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 63096.738 19351.933 Date and time (Linux) : Thu Jan 23 05:06:12 2020 Host name : nazare080.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 31 minutes 40 seconds Total wall time used in DALTON: 5 hours 22 minutes 33 seconds Date and time (Linux) : Thu Jan 23 05:06:12 2020 Host name : nazare080.cluster