************************************************************************ *************** 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 23:43:07 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 2.400 ******************************************************************* *********** 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 1.20000000 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 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 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 2.36 seconds Total CPU time used in HERMIT: 2.55 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 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:43:08 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 0.19 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -108.668625390 2.45D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013006 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.889340226 4.48D-01 -2.21D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005752 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.897944994 9.29D-02 -8.60D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009309 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.898682401 2.03D-02 -7.37D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008665 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.898723310 3.65D-03 -4.09D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008840 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.898724897 4.26D-04 -1.59D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008816 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.898724914 3.32D-05 -1.71D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008820 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.898724914 4.95D-06 -1.03D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008819 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.898724914 7.23D-07 -2.90D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.898724914387 7.23D-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 -15.73782837 -1.35374982 -0.61561224 0.27407481 0.39989917 0.76695860 1.11103781 1.25691908 1.65423673 2.48321536 2.84918350 2.94579513 3.03277499 3.33248788 4.33493523 6.61631274 6.73459128 7.03670511 7.24732368 8.64177872 8.78402004 8.92645538 9.10359826 2 B3u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622 2.57307690 3.15043400 3.47484389 6.72041035 7.07145796 8.66404273 8.71585717 9.19520984 9.78839754 11.02651810 25.93009555 3 B2u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622 2.57307690 3.15043400 3.47484389 6.72041035 7.07145796 8.66404273 8.71585717 9.19520984 9.78839754 11.02651810 25.93009555 4 B1g 0.76695860 2.48321536 2.94579513 6.73459128 7.03670511 8.78402004 8.92645538 10.49487082 5 B1u -15.73627727 -0.83196015 0.27862243 0.53868403 0.68573391 1.09457215 1.22131972 1.47951215 2.70562760 3.09623664 3.15754844 3.18855413 3.47584059 4.73253761 5.41883931 6.78884032 7.22389208 7.94943761 8.62033704 9.01754926 9.09707473 9.67302695 6 B2g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174 3.05859971 3.36446003 4.53112726 7.73907296 8.09432457 8.71200829 8.86230216 9.50209145 11.24286723 15.95524186 26.26808715 7 B3g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174 3.05859971 3.36446003 4.53112726 7.73907296 8.09432457 8.71200829 8.86230216 9.50209145 11.24286723 15.95524186 26.26808715 8 Au 1.09457215 3.09623664 3.47584059 7.22389208 8.62033704 9.09707473 9.67302695 11.40191493 E(LUMO) : 0.07854696 au (symmetry 7) - E(HOMO) : -0.55028774 au (symmetry 2) ------------------------------------------ gap : 0.62883470 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.536 0.281 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.898724914387 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.315391581053 @ Final gradient norm: 0.000000723203 Date and time (Linux) : Wed Jan 22 23:43:08 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 0.7089 -0.0087 0.0030 0.0894 0.0074 0.0000 0.1986 2 N :s 0.0069 0.6354 0.2374 0.0884 0.0157 0.0000 1.1845 3 N :s 0.0009 0.0083 -0.0225 -0.7906 -0.1680 -0.0000 -1.8982 4 N :s -0.0055 -0.0503 0.0383 -0.2138 -0.1132 0.0000 1.3787 5 N :s -0.0031 -0.0995 0.1794 3.1924 0.2832 -0.0000 3.6224 6 N :pz -0.0095 -0.2587 0.6861 -0.1377 0.1834 0.0000 -0.0291 7 N :pz 0.0053 0.0018 -0.0078 0.1335 -0.7194 -0.0000 -0.4451 8 N :pz 0.0050 0.0508 -0.0453 -0.6111 3.3091 -0.0000 2.1233 9 N :pz 0.0023 0.0497 -0.0564 0.1262 -1.7277 0.0000 -0.9046 10 N :dxx -0.0006 0.0003 0.0014 -0.0306 -0.0048 0.0787 -0.0776 11 N :dyy -0.0006 0.0003 0.0014 -0.0306 -0.0048 -0.0787 -0.0776 12 N :dzz -0.0009 0.0038 -0.0023 -0.0276 -0.0019 -0.0000 -0.0267 13 N :dxx 0.0010 -0.0063 0.0014 -0.0465 0.0116 -0.3494 -0.0757 14 N :dyy 0.0010 -0.0063 0.0014 -0.0465 0.0116 0.3494 -0.0757 15 N :dzz 0.0029 0.0110 -0.0172 -0.0799 -0.0761 0.0000 -0.3091 16 N :dxx 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 0.3396 -1.3229 17 N :dyy 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 -0.3396 -1.3229 18 N :dzz 0.0004 0.0108 -0.0206 -0.5953 -0.0405 -0.0000 -0.8264 19 N :fxxz -0.0002 -0.0002 0.0001 0.0048 -0.0203 -0.0016 -0.0090 20 N :fyyz -0.0002 -0.0002 0.0001 0.0048 -0.0203 0.0016 -0.0090 21 N :fzzz -0.0003 -0.0015 0.0011 0.0042 -0.0178 -0.0000 -0.0075 22 N :fxxz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 0.0006 -0.2096 23 N :fyyz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 -0.0006 -0.2096 24 N :fzzz -0.0003 -0.0042 0.0019 0.0665 -0.3666 0.0000 -0.2460 25 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 0.0332 -0.0250 26 N :g500 -0.0002 0.0009 -0.0001 -0.0187 -0.0043 0.0000 -0.0500 27 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 0.0333 -0.0406 28 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 -0.0332 -0.0250 29 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 -0.0333 -0.0406 Orbital 8 9 10 11 12 13 1 N :s -0.1207 -0.0692 -0.0000 0.2590 -0.0000 -0.3193 2 N :s -0.7335 -0.3308 -0.0000 0.6941 -0.0000 -0.6797 3 N :s 0.8391 0.6083 0.0000 -3.8375 0.0000 3.6144 4 N :s -1.6311 -2.6385 -0.0000 5.3615 -0.0000 -6.3379 5 N :s -1.0383 0.3995 0.0000 2.5960 0.0000 -1.6878 6 N :pz -0.4869 0.4234 -0.0000 -0.1222 -0.0000 0.1534 7 N :pz -1.2974 2.3806 -0.0000 -0.5916 -0.0000 -0.6533 8 N :pz 5.9997 -9.3481 0.0000 3.3179 0.0000 3.3572 9 N :pz -1.3212 0.1266 -0.0000 -0.7631 -0.0000 -0.6738 10 N :dxx 0.0133 -0.0161 -0.0786 -0.1380 -0.1744 0.0995 11 N :dyy 0.0133 -0.0161 0.0786 -0.1380 0.1744 0.0995 12 N :dzz 0.0771 0.1163 0.0000 -0.0253 0.0000 0.1882 13 N :dxx 0.1475 0.2352 0.5078 0.0556 1.2062 0.5259 14 N :dyy 0.1475 0.2352 -0.5078 0.0556 -1.2062 0.5259 15 N :dzz -0.1650 -0.4162 -0.0000 -1.1572 -0.0000 -0.3598 16 N :dxx 0.2274 -0.1876 -0.1598 -1.3144 -0.2460 0.7328 17 N :dyy 0.2274 -0.1876 0.1598 -1.3144 0.2460 0.7328 18 N :dzz 1.0540 1.1125 0.0000 -0.5898 0.0000 1.4393 19 N :fxxz -0.0364 0.0532 0.0278 -0.0197 -0.0150 -0.0319 20 N :fyyz -0.0364 0.0532 -0.0278 -0.0197 0.0150 -0.0319 21 N :fzzz -0.0258 0.0710 -0.0000 0.0049 0.0000 -0.0093 22 N :fxxz -0.6044 1.1194 -0.2920 -0.3806 0.1324 -0.4051 23 N :fyyz -0.6044 1.1194 0.2920 -0.3806 -0.1324 -0.4051 24 N :fzzz -0.6847 1.0963 -0.0000 -0.4668 -0.0000 -0.5455 25 N :g500 0.0031 -0.0100 -0.0370 -0.0530 -0.0841 0.0258 26 N :g500 0.0063 -0.0200 -0.0000 -0.1059 -0.0000 0.0516 27 N :g500 0.0188 0.0385 -0.0412 -0.0698 -0.0755 0.0871 28 N :g500 0.0031 -0.0100 0.0370 -0.0530 0.0841 0.0258 29 N :g500 0.0188 0.0385 0.0412 -0.0698 0.0755 0.0871 30 N :g500 0.0288 0.0441 0.0000 0.0134 0.0000 0.0744 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199 2 N :px -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826 3 N :px -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497 4 N :px 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113 5 N :dxz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351 6 N :dxz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219 7 N :dxz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931 8 N :fxxx 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765 9 N :fxyy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765 10 N :fxzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795 11 N :fxxx 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429 12 N :fxyy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429 13 N :fxzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482 14 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187 15 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187 16 N :g500 -0.0013 0.0064 -0.0608 0.0081 -0.0000 -0.1350 -0.0172 Orbital 8 9 10 11 1 N :px -0.0789 -0.0000 -0.8465 -3.9712 2 N :px -0.2784 0.0000 0.1298 0.5164 3 N :px 0.7114 0.0000 1.1354 5.2222 4 N :px 0.0314 0.0000 0.1485 0.7971 5 N :dxz -0.1803 -0.0000 -0.5720 0.4285 6 N :dxz 1.3718 0.0000 2.6122 -1.6196 7 N :dxz -0.5343 0.0000 -0.2961 0.1329 8 N :fxxx 0.0055 0.0010 -0.0409 0.1643 9 N :fxyy 0.0055 -0.0030 -0.0409 0.1643 10 N :fxzz -0.0548 -0.0000 0.2238 -0.0060 11 N :fxxx -0.2430 -0.0140 -0.0946 -0.5320 12 N :fxyy -0.2430 0.0420 -0.0946 -0.5320 13 N :fxzz 0.3623 0.0000 -0.1748 -0.4455 14 N :g500 -0.0829 -0.1370 -0.1386 0.1608 15 N :g500 -0.0829 0.4109 -0.1386 0.1608 16 N :g500 -0.0612 -0.0000 -0.4150 0.1678 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199 2 N :py -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826 3 N :py -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497 4 N :py 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113 5 N :dyz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351 6 N :dyz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219 7 N :dyz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931 8 N :fxxy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765 9 N :fyyy 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765 10 N :fyzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795 11 N :fxxy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429 12 N :fyyy 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429 13 N :fyzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482 14 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187 15 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187 16 N :g500 -0.0013 0.0064 -0.0608 0.0081 0.0000 -0.1350 -0.0172 Orbital 8 9 10 11 1 N :py -0.0789 0.0000 -0.8465 -3.9712 2 N :py -0.2784 -0.0000 0.1298 0.5164 3 N :py 0.7114 -0.0000 1.1354 5.2222 4 N :py 0.0314 -0.0000 0.1485 0.7971 5 N :dyz -0.1803 -0.0000 -0.5720 0.4285 6 N :dyz 1.3718 0.0000 2.6122 -1.6196 7 N :dyz -0.5343 0.0000 -0.2961 0.1329 8 N :fxxy 0.0055 -0.0030 -0.0409 0.1643 9 N :fyyy 0.0055 0.0010 -0.0409 0.1643 10 N :fyzz -0.0548 0.0000 0.2238 -0.0060 11 N :fxxy -0.2430 0.0420 -0.0946 -0.5320 12 N :fyyy -0.2430 -0.0140 -0.0946 -0.5320 13 N :fyzz 0.3623 0.0000 -0.1748 -0.4455 14 N :g500 -0.0829 0.4109 -0.1386 0.1608 15 N :g500 -0.0829 -0.1370 -0.1386 0.1608 16 N :g500 -0.0612 -0.0000 -0.4150 0.1678 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1575 0.1571 -0.3487 -0.0709 0.0000 1.9833 1.5290 2 N :dxy -0.6988 -1.0157 2.4123 0.1165 -0.0000 -7.4784 -5.6261 3 N :dxy 0.6792 0.3197 -0.4921 0.0246 0.0000 0.5804 0.4137 4 N :fxyz -0.0033 -0.0557 -0.0300 -0.1430 -0.0000 -0.5188 0.6419 5 N :fxyz 0.0012 0.5840 0.2647 0.1312 0.0000 0.1840 -0.2908 6 N :g500 0.0664 0.0740 -0.1682 -0.0884 0.2025 0.7655 0.5486 7 N :g500 0.0664 0.0740 -0.1682 -0.0884 -0.2025 0.7655 0.5486 8 N :g500 0.0666 0.0825 -0.1510 0.3885 0.0000 0.7351 0.6535 Orbital 8 1 N :dxy -2.2414 2 N :dxy 13.7023 3 N :dxy -0.7159 4 N :fxyz -0.0234 5 N :fxyz 0.0420 6 N :g500 -1.5244 7 N :g500 -1.5244 8 N :g500 -1.5184 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0366 -0.0976 0.0207 0.0000 -0.1564 2 N :s 0.0060 0.6636 -0.1318 -0.4073 -0.3422 -0.0000 -0.7874 3 N :s 0.0013 0.0084 -0.0007 1.0802 -0.8283 0.0000 0.6390 4 N :s -0.0040 0.0245 -1.4495 1.8645 0.4565 -0.0000 4.5866 5 N :s -0.0040 0.0079 -4.2589 -14.7340 13.2523 -0.0000 -0.3091 6 N :pz -0.0091 0.2803 0.0520 0.3827 0.6460 0.0000 -0.7467 7 N :pz 0.0058 -0.0009 -0.2040 0.1539 0.1621 -0.0000 0.8458 8 N :pz 0.0018 -0.0416 1.9035 -0.4686 -2.0501 0.0000 -6.7750 9 N :pz 0.0024 -0.0235 3.1226 4.0385 -4.9801 -0.0000 -1.4947 10 N :dxx -0.0006 0.0022 -0.0082 0.0329 -0.0227 -0.0808 0.0363 11 N :dyy -0.0006 0.0022 -0.0082 0.0329 -0.0227 0.0808 0.0363 12 N :dzz -0.0009 0.0016 -0.0283 0.0354 0.0155 0.0000 0.0952 13 N :dxx 0.0010 -0.0007 -0.0170 0.0679 -0.0441 0.3643 0.0827 14 N :dyy 0.0010 -0.0007 -0.0170 0.0679 -0.0441 -0.3643 0.0827 15 N :dzz 0.0031 -0.0075 0.0823 0.0848 -0.1322 0.0000 -0.1661 16 N :dxx 0.0005 0.0053 -0.0218 1.1204 -0.8439 -0.5135 0.7024 17 N :dyy 0.0005 0.0053 -0.0218 1.1204 -0.8439 0.5135 0.7024 18 N :dzz 0.0008 0.0034 -0.7848 1.0457 0.3420 -0.0000 2.8290 19 N :fxxz -0.0002 0.0003 -0.0019 0.0030 0.0012 -0.0024 0.0146 20 N :fyyz -0.0002 0.0003 -0.0019 0.0030 0.0012 0.0024 0.0146 22 N :fxxz 0.0001 0.0026 -0.0985 0.0475 0.1001 0.0089 0.3818 23 N :fyyz 0.0001 0.0026 -0.0985 0.0475 0.1001 -0.0089 0.3818 24 N :fzzz 0.0000 0.0023 -0.0047 0.0615 -0.0361 -0.0000 0.1334 25 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 -0.0326 0.0046 26 N :g500 -0.0002 0.0008 0.0014 0.0228 -0.0205 -0.0000 0.0092 27 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 -0.0347 0.0403 28 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 0.0326 0.0046 29 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 0.0347 0.0403 30 N :g500 -0.0003 0.0007 -0.0208 0.0109 0.0175 -0.0000 0.0647 Orbital 8 9 10 11 12 1 N :s -0.1866 -0.0891 0.0000 0.2870 -0.2854 2 N :s -1.2019 -0.3625 0.0000 0.6601 -0.6537 3 N :s 2.8829 -1.8069 0.0000 -5.3049 4.0492 4 N :s -3.6218 12.4642 -0.0000 5.3166 -8.7751 5 N :s -18.7815 8.3336 -0.0000 11.5548 -5.7269 6 N :pz 0.3075 0.7659 -0.0000 -0.1131 0.0103 7 N :pz -0.2743 3.4971 -0.0000 -2.8280 -2.8985 8 N :pz 4.0327 -22.2886 0.0000 10.0938 13.1344 9 N :pz 5.3219 -3.7782 0.0000 -2.4920 1.1467 10 N :dxx 0.0747 -0.0015 -0.1460 -0.1319 0.1131 11 N :dyy 0.0747 -0.0015 0.1460 -0.1319 0.1131 12 N :dzz 0.0209 0.1427 -0.0000 -0.1285 0.1146 13 N :dxx 0.1767 -0.0263 1.1172 -0.3362 0.3357 14 N :dyy 0.1767 -0.0263 -1.1172 -0.3362 0.3357 15 N :dzz 0.3478 -0.7465 0.0000 -0.4171 0.3265 16 N :dxx 2.2734 -0.4202 -0.4206 -2.4515 0.9704 17 N :dyy 2.2734 -0.4202 0.4206 -2.4515 0.9704 18 N :dzz 0.0855 3.9954 -0.0000 -2.3123 -0.3205 19 N :fxxz -0.0039 0.0664 -0.0104 -0.0694 -0.0810 20 N :fyyz -0.0039 0.0664 0.0104 -0.0694 -0.0810 21 N :fzzz -0.0070 0.0327 -0.0000 -0.0277 -0.0420 22 N :fxxz -0.1817 1.4788 0.1096 -0.8488 -0.9720 23 N :fyyz -0.1817 1.4788 -0.1096 -0.8488 -0.9720 24 N :fzzz 0.0330 0.7915 -0.0000 -1.2615 -1.2868 25 N :g500 0.0311 -0.0220 -0.0673 -0.0515 0.0364 26 N :g500 0.0622 -0.0439 -0.0000 -0.1030 0.0729 27 N :g500 0.0314 0.0418 -0.0778 -0.0809 0.0814 28 N :g500 0.0311 -0.0220 0.0673 -0.0515 0.0364 29 N :g500 0.0314 0.0418 0.0778 -0.0809 0.0814 30 N :g500 -0.0140 0.1462 -0.0000 -0.0491 0.0281 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013 2 N :px 0.0932 -0.9077 0.8853 -3.0875 -0.0000 0.8216 -2.9610 3 N :px -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245 4 N :px 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780 5 N :dxz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716 6 N :dxz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654 7 N :dxz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919 8 N :fxxx 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815 9 N :fxyy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815 10 N :fxzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189 11 N :fxxx 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090 12 N :fxyy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090 13 N :fxzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837 14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291 15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291 16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674 Orbital 8 9 10 1 N :px -0.1113 -0.0000 -1.7068 2 N :px -0.3632 -0.0000 0.4420 3 N :px 2.4598 0.0000 0.5939 4 N :px 0.3849 -0.0000 -0.1487 5 N :dxz -0.1277 -0.0000 0.8344 6 N :dxz -0.3273 0.0000 -2.7747 7 N :dxz -1.6109 -0.0000 1.5018 8 N :fxxx 0.0097 0.0166 0.0123 9 N :fxyy 0.0097 -0.0498 0.0123 10 N :fxzz -0.0652 0.0000 0.2080 11 N :fxxx -0.2481 0.0111 -0.0411 12 N :fxyy -0.2481 -0.0332 -0.0411 13 N :fxzz 0.9565 -0.0000 -0.8356 14 N :g500 -0.0745 -0.1533 0.1589 15 N :g500 -0.0745 0.4600 0.1589 16 N :g500 -0.0799 -0.0000 0.5870 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013 2 N :py 0.0932 -0.9077 0.8853 -3.0875 0.0000 0.8216 -2.9610 3 N :py -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245 4 N :py 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780 5 N :dyz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716 6 N :dyz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654 7 N :dyz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919 8 N :fxxy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815 9 N :fyyy 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815 10 N :fyzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189 11 N :fxxy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090 12 N :fyyy 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090 13 N :fyzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837 14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291 15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291 16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674 Orbital 8 9 10 1 N :py -0.1113 -0.0000 -1.7068 2 N :py -0.3632 -0.0000 0.4420 3 N :py 2.4598 0.0000 0.5939 4 N :py 0.3849 -0.0000 -0.1487 5 N :dyz -0.1277 0.0000 0.8344 6 N :dyz -0.3273 -0.0000 -2.7747 7 N :dyz -1.6109 -0.0000 1.5018 8 N :fxxy 0.0097 -0.0498 0.0123 9 N :fyyy 0.0097 0.0166 0.0123 10 N :fyzz -0.0652 0.0000 0.2080 11 N :fxxy -0.2481 -0.0332 -0.0411 12 N :fyyy -0.2481 0.0111 -0.0411 13 N :fyzz 0.9565 -0.0000 -0.8356 14 N :g500 -0.0745 0.4600 0.1589 15 N :g500 -0.0745 -0.1533 0.1589 16 N :g500 -0.0799 0.0000 0.5870 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1615 -0.2920 0.0269 0.0000 -1.1164 0.3374 -1.1335 2 N :dxy -0.7286 2.2345 -0.2967 -0.0000 3.7981 -1.2026 2.2313 3 N :dxy 1.0270 -0.8412 -0.3572 0.0000 -0.5405 0.3606 -0.2583 4 N :fxyz 0.0048 -0.0208 -0.0904 -0.0000 0.1510 0.8522 0.0530 5 N :fxyz -0.0179 0.2193 1.0919 0.0000 0.2667 -0.6751 -0.3371 6 N :g500 0.0651 -0.1346 0.0125 0.2058 -0.3021 0.1011 -0.2117 7 N :g500 0.0651 -0.1346 0.0125 -0.2058 -0.3021 0.1011 -0.2117 8 N :g500 0.0695 -0.1556 0.0170 0.0000 -0.8581 0.2451 0.1740 Orbital 8 1 N :dxy -3.3442 2 N :dxy 17.7692 3 N :dxy -1.2133 4 N :fxyz 0.0233 5 N :fxyz -0.1805 6 N :g500 -1.9296 7 N :g500 -1.9296 8 N :g500 -1.7849 Total CPU time used in SIRIUS : 0.59 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Wed Jan 22 23:43:08 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 -15.7378 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7363 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 : -109.3542746106971890 Iter. 1: Coupled cluster CC2 energy : -109.3535313476693176 Iter. 2: Coupled cluster CC2 energy : -109.3660330674644285 Iter. 3: Coupled cluster CC2 energy : -109.3688453194124151 Iter. 4: Coupled cluster CC2 energy : -109.3687559253678216 Iter. 5: Coupled cluster CC2 energy : -109.3687558321992128 Iter. 6: Coupled cluster CC2 energy : -109.3687609534079428 Iter. 7: Coupled cluster CC2 energy : -109.3687615132259054 Iter. 8: Coupled cluster CC2 energy : -109.3687615662361594 Iter. 9: Coupled cluster CC2 energy : -109.3687614473341938 Iter. 10: Coupled cluster CC2 energy : -109.3687614519323859 CC2 energy converged to within 0.10D-07 is -109.368761451932 Final 2-norm of the CC vector function: 5.80349768D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total MP2 energy: -109.3542746107 Total CC2 energy: -109.3687614519 +--------------------------------------------+ ! 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 0.5588416512 15.2068548840 2 0.6658506875 18.1187188834 3 0.6672158288 18.1558662678 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.809919800706894 @@ 1 2 -108.702910764454955 @@ 1 3 -108.701545623155056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6672 % Double Excitation Contribution : 6.3328 % ||T1||/||T2|| : 3.8459 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 | | 0.953923 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.111694 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.111694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3248 % Double Excitation Contribution : 3.6752 % ||T1||/||T2|| : 5.1195 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 | | -0.690237 | | 3 3 | 1 1 | 70 | | 0.690237 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.039955 | | 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.039955 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.040762 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.062867 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.040762 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.062867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9512 % Double Excitation Contribution : 5.0488 % ||T1||/||T2|| : 4.3367 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 | | 0.753124 | | 2 2 | 1 1 | 55 | | 0.421794 | | 3 3 | 1 1 | 70 | | 0.421794 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.082178 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.082178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044939 -------------------------- 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 0.5293837205 14.4052638125 2 0.6448658498 17.5476924027 3 0.6603121370 17.9680072584 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.839377731453197 @@ 1 2 -108.723895602133922 @@ 1 3 -108.708449314931386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9143 % Double Excitation Contribution (+/-): 0.7494 % / 1.3362 % ||T1||/||T2|| : 6.8517 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 | | 0.968244 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.040593 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.040593 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.053542 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.053542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8516 % Double Excitation Contribution (+/-): 0.5381 % / 0.6103 % ||T1||/||T2|| : 9.2778 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 | | 0.654536 | | 3 3 | 1 1 | 70 | | 0.654536 | | 5 5 | 1 1 | 85 | | 0.246170 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026242 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8543 % Double Excitation Contribution (+/-): 0.2449 % / 0.9008 % ||T1||/||T2|| : 9.2888 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 | | 0.698672 | | 3 3 | 1 1 | 70 | | -0.698672 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | -0.032378 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.033710 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.025932 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.025932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021408 ******************************************************************************* -------------------------- 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 0.4823547454 13.1255403034 2 0.5919027862 16.1064941290 3 0.6293500014 17.1254846895 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.886406706503493 @@ 2 2 -108.776858665777667 @@ 2 3 -108.739411450575091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1034 % Double Excitation Contribution : 10.8966 % ||T1||/||T2|| : 2.8596 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 | | 0.923735 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.150220 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.084637 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.186196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5564 % Double Excitation Contribution : 3.4436 % ||T1||/||T2|| : 5.2952 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 | | 0.970249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069985 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050566 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.041386 | | 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.037149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0014 % Double Excitation Contribution : 5.9986 % ||T1||/||T2|| : 3.9586 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 | | -0.952744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.051290 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.052612 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.102890 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048984 ******************************************************************************* -------------------------- 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 0.3972296275 10.8091680141 2 0.5725924927 15.5810343159 3 0.6253407662 17.0163878515 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.971531824411059 @@ 2 2 -108.796168959184499 @@ 2 3 -108.743420685721205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7452 % Double Excitation Contribution (+/-): 0.5780 % / 1.6768 % ||T1||/||T2|| : 6.5841 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 | | 0.967336 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.049903 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.066549 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.050318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9231 % Double Excitation Contribution (+/-): 0.3465 % / 0.7303 % ||T1||/||T2|| : 9.5845 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 | | 0.947253 | | 2 1 | 1 2 | 16 | | 0.238750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024023 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.020790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7640 % Double Excitation Contribution (+/-): 0.6929 % / 1.5430 % ||T1||/||T2|| : 6.6124 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 | | 0.238060 | | 2 1 | 1 2 | 16 | | -0.950665 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.036680 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.039279 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051361 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.050501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029906 ******************************************************************************* -------------------------- 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 0.4823547454 13.1255403034 2 0.5919027862 16.1064941290 3 0.6293500014 17.1254846895 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886406706503507 @@ 3 2 -108.776858665777667 @@ 3 3 -108.739411450575290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1034 % Double Excitation Contribution : 10.8966 % ||T1||/||T2|| : 2.8596 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 | | 0.923735 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.186196 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.084637 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.150220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5564 % Double Excitation Contribution : 3.4436 % ||T1||/||T2|| : 5.2952 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 | | 0.970249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050566 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069985 | | 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.037149 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.041386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0014 % Double Excitation Contribution : 5.9986 % ||T1||/||T2|| : 3.9586 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 | | -0.952744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.051290 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.052612 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103905 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.102890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048984 ******************************************************************************* -------------------------- 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 0.3972296275 10.8091680141 2 0.5725924927 15.5810343159 3 0.6253407662 17.0163878515 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.971531824411059 @@ 3 2 -108.796168959184513 @@ 3 3 -108.743420685721389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7452 % Double Excitation Contribution (+/-): 0.5780 % / 1.6768 % ||T1||/||T2|| : 6.5841 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 | | 0.967336 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.050318 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.066549 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.049903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9231 % Double Excitation Contribution (+/-): 0.3465 % / 0.7303 % ||T1||/||T2|| : 9.5845 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 | | 0.947253 | | 3 1 | 1 2 | 16 | | 0.238750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024023 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.020790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7640 % Double Excitation Contribution (+/-): 0.6929 % / 1.5430 % ||T1||/||T2|| : 6.6124 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 | | 0.238060 | | 3 1 | 1 2 | 16 | | -0.950665 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.036680 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.039279 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.050501 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029906 ******************************************************************************* -------------------------- 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 0.6658506474 18.1187177930 2 0.6714651150 18.2714952282 3 0.9607448856 26.1431982102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.702910804528216 @@ 4 2 -108.697296336918939 @@ 4 3 -108.408016566319176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.687717 | | 3 2 | 1 1 | 17 | | 0.687708 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.044159 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.046109 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.044158 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.046107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9839 % Double Excitation Contribution : 4.0161 % ||T1||/||T2|| : 4.8887 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 | | 0.689084 | | 3 2 | 1 1 | 17 | | -0.689071 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.042012 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.042009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9803 % Double Excitation Contribution : 6.0197 % ||T1||/||T2|| : 3.9512 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 | | 0.968064 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.068168 | | 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.052935 | | 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.052935 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.100080 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.100080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193887 Printed all double excitations greater than 0.049070 ******************************************************************************* -------------------------- 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 0.6603131455 17.9680347020 2 0.6716626388 18.2768701230 3 0.9579170564 26.0662490630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.708448306398211 @@ 4 2 -108.697098813162555 @@ 4 3 -108.410844395531953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8543 % Double Excitation Contribution (+/-): 0.2449 % / 0.9007 % ||T1||/||T2|| : 9.2890 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 | | 0.698659 | | 3 2 | 1 1 | 17 | | 0.698685 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004464 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004463 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006099 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004920 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006793 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004435 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011300 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007481 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004920 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006792 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006098 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004860 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008625 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009743 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008625 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004860 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.005771 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010974 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004434 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011299 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007482 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.005771 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010975 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.005367 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005008 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.004821 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006233 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016466 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007450 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015916 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009864 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.007893 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.006913 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.010373 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009367 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010057 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.006447 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.007555 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.007612 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.010830 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.006962 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005367 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005007 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.004821 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006232 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015916 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.007892 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.006913 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.010373 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009368 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010057 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016466 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007449 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006446 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007554 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007613 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.010831 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.006961 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009862 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006866 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008543 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004348 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006866 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008543 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004348 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.018614 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.012098 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007716 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021098 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005229 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006208 | | 8 5 1 1 | 2 13 1 2 | 2 41 | (-) 21740 | 0.004689 | | 7 5 2 1 | 6 6 1 2 | 22 34 | (-) 21368 | -0.005067 | | 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | 0.005963 | | 7 5 2 1 | 7 6 1 2 | 23 34 | (-) 21369 | -0.004828 | | 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.004676 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005208 | | 7 5 2 1 | 9 8 1 2 | 25 36 | (+) 21483 | 0.004983 | | 7 5 2 1 | 9 8 1 2 | 25 36 | (-) 21483 | -0.004642 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.006831 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.007013 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005918 | | 4 5 5 1 | 3 5 1 2 | 51 33 | (-) 21341 | 0.004616 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.015098 | | 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.005471 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.017571 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004759 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.005131 | | 8 6 1 2 | 6 11 2 1 | 14 67 | (-) 23208 | -0.005067 | | 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | 0.005963 | | 8 6 1 2 | 7 11 2 1 | 15 67 | (-) 23209 | -0.004829 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.015099 | | 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.005470 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.017569 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004760 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.005131 | | 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | 0.004676 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005208 | | 7 6 2 2 | 1 13 1 1 | 17 69 | (+) 23323 | 0.004983 | | 7 6 2 2 | 1 13 1 1 | 17 69 | (-) 23323 | -0.004642 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.006831 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.007013 | | 6 6 3 2 | 11 10 1 1 | 43 66 | (-) 23181 | 0.004616 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.018610 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.007715 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.012095 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.021095 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005229 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006207 | | 8 7 1 3 | 2 2 2 1 | 10 74 | (-) 23596 | 0.004689 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.004281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7013 % Double Excitation Contribution (+/-): 0.2555 % / 1.0432 % ||T1||/||T2|| : 8.7179 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 | | 0.698811 | | 3 2 | 1 1 | 17 | | -0.698789 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.023569 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.023569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0555 % Double Excitation Contribution (+/-): 0.6187 % / 1.3258 % ||T1||/||T2|| : 7.1012 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 | | 0.987281 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.038759 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.038759 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.050277 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.050277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027889 ******************************************************************************* -------------------------- 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. 57 Start vector guessed from diagonal ... selected element no. 73 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 0.3135808541 8.5329691031 2 0.4784298471 13.0187383857 3 0.5674095072 15.4399981038 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.055180597786020 @@ 5 2 -108.890331604877403 @@ 5 3 -108.801351944768257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4646 % Double Excitation Contribution : 2.5354 % ||T1||/||T2|| : 6.2001 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 | | -0.687974 | | 7 3 | 1 1 | 73 | | 0.687974 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.034753 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.034753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9140 % Double Excitation Contribution : 3.0860 % ||T1||/||T2|| : 5.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.218523 | | 5 1 | 3 2 | 31 | | -0.261497 | | 6 2 | 1 1 | 57 | | 0.624049 | | 7 3 | 1 1 | 73 | | 0.624049 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.035593 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.035593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8365 % Double Excitation Contribution : 6.1635 % ||T1||/||T2|| : 3.9019 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 | | 0.943774 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.055254 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051130 | | 1 1 5 1 | 22 3 1 2 | 110 30 | 3445 | 0.054718 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104770 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049653 ******************************************************************************* -------------------------- 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. 57 Start vector guessed from diagonal ... selected element no. 73 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 0.2101182671 5.7176088965 2 0.2518425383 6.8529840693 3 0.5430425719 14.7769400670 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.158643184800553 @@ 5 2 -109.116918913660328 @@ 5 3 -108.825718880009234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4420 % Double Excitation Contribution (+/-): 0.1844 % / 0.3736 % ||T1||/||T2|| : 13.3496 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 | | 0.685285 | | 7 3 | 1 1 | 73 | | 0.685285 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003427 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003384 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003427 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003384 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003142 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003586 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003104 | | 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003462 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004413 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003562 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.003020 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003338 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003142 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003586 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003104 | | 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003462 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004413 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003562 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003020 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003338 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011846 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005156 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007502 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009865 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.005329 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006861 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003492 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003777 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003777 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006045 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009865 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010209 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005329 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006320 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006861 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007146 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005706 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003795 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003364 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003180 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005319 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011846 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005156 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007502 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003492 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003294 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003001 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003294 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003001 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004131 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003734 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004464 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003037 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004464 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003037 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008191 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003199 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004697 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008191 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003199 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004697 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003898 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005478 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005293 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004402 | | 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | 0.003178 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003467 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003087 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003692 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003369 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006820 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008130 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006003 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003251 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008130 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006003 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006577 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003928 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003727 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003138 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004131 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003734 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008191 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003199 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003037 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004464 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003037 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004697 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008191 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003199 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004697 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003898 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004464 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008130 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006003 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004402 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005293 | | 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | 0.003178 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003467 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006577 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003251 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003928 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003727 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003087 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003692 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003369 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006820 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008130 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006003 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005478 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003138 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006045 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010209 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006320 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005319 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007146 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005706 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003795 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003364 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4068 % Double Excitation Contribution (+/-): 0.1430 % / 0.4502 % ||T1||/||T2|| : 12.9449 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 | | 0.689055 | | 7 3 | 1 1 | 73 | | -0.689055 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003319 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003373 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003319 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003373 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003787 | | 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003349 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004690 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003524 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003364 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003787 | | 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | -0.003349 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004690 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003524 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003364 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012170 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005370 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007617 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006546 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012112 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006967 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006192 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003273 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008510 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006615 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003372 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004429 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003938 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003425 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003915 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003569 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003569 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009167 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006546 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006618 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012112 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007075 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006967 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008510 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006615 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004429 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003938 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003425 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003915 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006192 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012170 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.005370 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007617 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003273 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003372 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004132 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003783 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004121 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008137 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003289 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004687 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003498 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004059 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006185 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005498 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004606 | | 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | 0.003185 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003505 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003337 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004100 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.003630 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003632 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007450 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003162 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007819 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005880 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003229 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003117 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004132 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003783 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003498 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004121 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008137 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003289 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004687 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004059 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003229 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004606 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003337 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005498 | | 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | -0.003185 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003505 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.003630 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003162 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004100 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003632 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007450 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007819 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005880 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006185 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003117 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004430 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003956 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004065 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004156 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004050 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003169 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004430 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003956 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.009167 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006618 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007075 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004065 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004156 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004050 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.003081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9398 % Double Excitation Contribution (+/-): 0.7233 % / 1.3369 % ||T1||/||T2|| : 6.8948 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 | | 0.950127 | | 5 1 | 3 2 | 31 | | 0.232722 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.052035 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.052035 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.039054 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.039054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028707 ******************************************************************************* -------------------------- 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 0.2774623259 7.5501339528 2 0.6167332439 16.7821652555 3 0.7402742739 20.1438876890 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091299126072215 @@ 6 2 -108.752028208007005 @@ 6 3 -108.628487177988760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6072 % Double Excitation Contribution : 5.3928 % ||T1||/||T2|| : 4.1885 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 | | 0.956433 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056207 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.048190 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.120166 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4286 % Double Excitation Contribution : 3.5714 % ||T1||/||T2|| : 5.1962 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 | | 0.954938 | | 5 2 | 3 1 | 35 | | 0.206361 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.044816 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.038679 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.039428 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046568 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.049662 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.042945 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3224 % Double Excitation Contribution : 7.6776 % ||T1||/||T2|| : 3.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 18 | | -0.929388 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.106803 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | -0.107835 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.081883 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | -0.071973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055417 ******************************************************************************* -------------------------- 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 0.2375505351 6.4640788807 2 0.5943041569 16.1718387521 3 0.7314265158 19.9031279418 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.131210916801805 @@ 6 2 -108.774457294992260 @@ 6 3 -108.637334936167264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5858 % Double Excitation Contribution (+/-): 0.4321 % / 0.9820 % ||T1||/||T2|| : 8.3494 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 | | 0.974359 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.036878 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048057 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.036742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.2858 % / 0.7188 % ||T1||/||T2|| : 9.9267 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 | | 0.922567 | | 5 2 | 3 1 | 35 | | 0.318534 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.020912 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024414 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.020242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8860 % Double Excitation Contribution (+/-): 0.6999 % / 1.4141 % ||T1||/||T2|| : 6.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 34 | | -0.365193 | | 5 2 | 3 1 | 35 | | -0.251704 | | 6 1 | 2 2 | 18 | | -0.840051 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | -0.040666 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | -0.045339 | | 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | -0.043881 | | 4 1 5 3 | 3 11 1 1 | 51 49 | (+) 25832 | 0.034104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029079 ******************************************************************************* -------------------------- 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 0.2774623259 7.5501339528 2 0.6167332439 16.7821652555 3 0.7402742739 20.1438876890 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091299126072229 @@ 7 2 -108.752028208007005 @@ 7 3 -108.628487177988916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6072 % Double Excitation Contribution : 5.3928 % ||T1||/||T2|| : 4.1885 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 | | 0.956433 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056207 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.048190 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098365 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.120166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4286 % Double Excitation Contribution : 3.5714 % ||T1||/||T2|| : 5.1962 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 | | 0.954938 | | 5 3 | 3 1 | 43 | | 0.206361 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.044816 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.038679 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.039428 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.042945 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046568 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051605 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.049662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3224 % Double Excitation Contribution : 7.6776 % ||T1||/||T2|| : 3.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 18 | | -0.929388 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | -0.107835 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.106803 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | -0.071973 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.081883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055417 ******************************************************************************* -------------------------- 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 0.2375505351 6.4640788807 2 0.5943041569 16.1718387521 3 0.7314265158 19.9031279418 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.131210916801805 @@ 7 2 -108.774457294992274 @@ 7 3 -108.637334936167377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5858 % Double Excitation Contribution (+/-): 0.4321 % / 0.9820 % ||T1||/||T2|| : 8.3494 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 | | 0.974359 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.036742 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048057 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.036878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.2858 % / 0.7188 % ||T1||/||T2|| : 9.9267 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 | | 0.922567 | | 5 3 | 3 1 | 43 | | 0.318534 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.020242 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.020912 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8860 % Double Excitation Contribution (+/-): 0.6999 % / 1.4141 % ||T1||/||T2|| : 6.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 42 | | -0.365193 | | 5 3 | 3 1 | 43 | | -0.251704 | | 7 1 | 2 2 | 18 | | -0.840051 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | (+) 4603 | -0.034104 | | 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | -0.043881 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | -0.040666 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | -0.045339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029079 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2899440602 7.8897792214 2 0.3135808898 8.5329700729 3 0.7917020529 21.5433087402 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.078817391735100 @@ 8 2 -109.055180562146361 @@ 8 3 -108.577059399070919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8626 % Double Excitation Contribution : 2.1374 % ||T1||/||T2|| : 6.7666 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 | | 0.687118 | | 7 2 | 1 1 | 17 | | -0.687115 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006628 | | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006706 | | 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006628 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006706 | | 5 4 1 1 | 27 7 1 2 | 27 15 | 1637 | -0.006565 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.009626 | | 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | 0.006977 | | 5 4 1 1 | 14 7 2 2 | 42 15 | 1652 | 0.006565 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.009626 | | 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | -0.006977 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.006139 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006716 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.006139 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006716 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006142 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.007756 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006129 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006142 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.007756 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006129 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008033 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020332 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.017369 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.014699 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008214 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.009016 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008972 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006453 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008168 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016356 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021827 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.015126 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008214 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009851 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008255 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006381 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009824 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008130 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020333 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.017369 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.014699 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008214 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.009017 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008253 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006381 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008971 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006453 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008168 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.005886 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009825 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008130 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.005886 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008035 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016355 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021826 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.015126 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008214 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009851 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.005849 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008571 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007759 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017327 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006705 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006128 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009267 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006128 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009685 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017327 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006705 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.009686 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008496 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.005855 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009266 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.006859 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.006859 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.007245 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007245 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016981 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016981 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012184 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012183 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006430 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.005849 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008571 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007759 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009266 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006128 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009266 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006128 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017327 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006705 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.009685 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017327 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006705 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009686 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008495 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.005856 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016982 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007245 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.006859 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.006859 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.007245 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016981 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012184 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012183 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006431 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008034 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008214 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006164 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006865 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010827 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006827 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008214 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.006738 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008254 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007510 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006261 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.005873 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007173 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006381 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006340 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010622 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009974 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008034 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008214 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006341 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010622 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006827 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009972 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006866 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008214 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.006739 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008254 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007508 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006260 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.005873 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007173 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006381 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006165 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.005848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4646 % Double Excitation Contribution : 2.5354 % ||T1||/||T2|| : 6.2002 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 | | 0.687974 | | 7 2 | 1 1 | 17 | | 0.687975 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.034753 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.034753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4669 % Double Excitation Contribution : 4.5331 % ||T1||/||T2|| : 4.5891 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 | | 0.678446 | | 7 2 | 2 1 | 18 | | 0.678503 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.046884 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.055041 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.046880 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.055045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042582 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518419355 6.8529676684 2 0.2883916917 7.8475371254 3 0.7860895134 21.3905837735 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.116919516383206 @@ 8 2 -109.080369760247208 @@ 8 3 -108.582671938498166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4068 % Double Excitation Contribution (+/-): 0.1430 % / 0.4502 % ||T1||/||T2|| : 12.9448 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 | | 0.689059 | | 7 2 | 1 1 | 17 | | 0.689051 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003319 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003373 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003319 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003373 | | 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.003349 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004690 | | 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | -0.003525 | | 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.003350 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004690 | | 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | -0.003525 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003364 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003364 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003787 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003787 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.008479 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008043 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006758 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003918 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004764 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004140 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010231 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009439 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007826 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004814 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003593 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003308 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.008482 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008044 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.006758 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003918 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004765 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004140 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003592 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003308 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009165 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010228 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006618 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009438 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007076 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007826 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004814 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004132 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003783 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008137 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003289 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004687 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003498 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004059 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004120 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006185 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.005498 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004606 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003338 | | 5 4 2 2 | 1 4 1 1 | 33 34 | (+) 8982 | 0.003185 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003506 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003631 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003229 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004100 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003632 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007451 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004156 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003161 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007818 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005880 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003117 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004132 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003783 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004120 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003498 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008137 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003289 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004687 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004059 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007818 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004606 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005498 | | 7 1 1 2 | 1 12 2 1 | 17 42 | (+) 16353 | 0.003186 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003506 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003631 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003338 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003161 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004100 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003632 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007451 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003229 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004156 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005880 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006185 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003117 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004431 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003956 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005134 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003295 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004065 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003273 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004050 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003568 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003372 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003170 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004650 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003761 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003526 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004431 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003956 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007076 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004065 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004647 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003761 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003295 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003527 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003273 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004050 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003569 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003372 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003170 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009165 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006618 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.003081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1753 % / 0.6060 % ||T1||/||T2|| : 11.2691 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 | | -0.691736 | | 7 2 | 1 1 | 17 | | 0.691757 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004842 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004842 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003902 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003902 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004675 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.004042 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006470 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009524 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006558 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004053 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.006150 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004935 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012009 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.010191 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008472 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005453 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004389 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004152 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006471 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009525 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.006558 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004053 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004389 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004152 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006150 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004935 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004675 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.004042 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009418 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012008 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007878 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010190 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007617 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.008472 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005453 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004312 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003904 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003690 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003690 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.014946 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008547 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.017322 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004943 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004503 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006336 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.005595 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004728 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005928 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004305 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003623 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007640 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004389 | | 5 1 2 3 | 20 1 1 1 | 52 39 | (-) 9416 | 0.003554 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005928 | | 2 1 5 3 | 9 22 1 1 | 77 60 | (-) 11184 | -0.003554 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004312 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003904 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003690 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.014946 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003690 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.017322 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004943 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004503 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004728 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005595 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005928 | | 7 1 1 2 | 12 17 2 1 | 28 47 | (-) 16779 | -0.003554 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004305 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003623 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007640 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004389 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005928 | | 3 1 5 2 | 9 3 1 1 | 77 33 | (-) 15666 | 0.003554 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006337 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004675 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004042 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004555 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006643 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004272 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004152 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003774 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003603 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004946 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003889 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003806 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004675 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004042 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007617 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004946 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003889 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004272 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003804 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004152 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003773 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003603 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.009418 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007878 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004555 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.003536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6807 % Double Excitation Contribution (+/-): 0.3101 % / 1.0092 % ||T1||/||T2|| : 8.6485 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 | | 0.684703 | | 7 2 | 2 1 | 18 | | 0.684573 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.023742 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022972 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 : -109.3687614519323859 Iter. 1: Coupled cluster CCSD energy : -109.2993902781721545 Iter. 2: Coupled cluster CCSD energy : -109.3214194755408926 Iter. 3: Coupled cluster CCSD energy : -109.3249523894127009 Iter. 4: Coupled cluster CCSD energy : -109.3268069186355831 Iter. 5: Coupled cluster CCSD energy : -109.3271454665962779 Iter. 6: Coupled cluster CCSD energy : -109.3272098234174621 Iter. 7: Coupled cluster CCSD energy : -109.3272275587723783 Iter. 8: Coupled cluster CCSD energy : -109.3272306552401290 Iter. 9: Coupled cluster CCSD energy : -109.3272304364421359 Iter. 10: Coupled cluster CCSD energy : -109.3272306098119486 Iter. 11: Coupled cluster CCSD energy : -109.3272305866815515 Iter. 12: Coupled cluster CCSD energy : -109.3272306278325630 Iter. 13: Coupled cluster CCSD energy : -109.3272306187258067 CCSD energy converged to within 0.10D-07 is -109.327230618726 Final 2-norm of the CC vector function: 9.05223029D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total RSTAR energy: -109.3687614519 Total CCSD energy: -109.3272306187 +--------------------------------------------+ ! 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 0.5368892652 14.6095000746 2 0.5704029587 15.5214540649 3 0.6261058738 17.0372074879 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.790341353489353 @@ 1 2 -108.756827659982719 @@ 1 3 -108.701124744933736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9548 % Double Excitation Contribution : 94.0452 % ||T1||/||T2|| : 0.2516 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 | | 0.138490 | | 2 2 | 1 1 | 55 | | -0.126458 | | 3 3 | 1 1 | 70 | | -0.126458 | | 5 5 | 1 1 | 85 | | 0.051941 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.360484 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.360484 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.724109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.048805 Printed all double excitations greater than 0.193954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4478 % Double Excitation Contribution : 8.5522 % ||T1||/||T2|| : 3.2700 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 | | 0.940677 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.090702 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.090702 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.123703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191257 Printed all double excitations greater than 0.058488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2397 % Double Excitation Contribution : 17.7603 % ||T1||/||T2|| : 2.1519 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 | | -0.634621 | | 3 3 | 1 1 | 70 | | 0.634621 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.226461 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.128348 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.226461 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.128348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.181372 Printed all double excitations greater than 0.084286 -------------------------- 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 0.5374169389 14.6238588046 2 0.5387656273 14.6605584839 3 0.6257658762 17.0279556817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.789813679854760 @@ 1 2 -108.788464991414529 @@ 1 3 -108.701464742565406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0432 % Double Excitation Contribution (+/-): 0.0936 % / 97.8632 % ||T1||/||T2|| : 0.1444 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 | | -0.097160 | | 3 3 | 1 1 | 70 | | 0.097160 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.942213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.028588 Printed all double excitations greater than 0.197946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3697 % Double Excitation Contribution (+/-): 0.3646 % / 1.2657 % ||T1||/||T2|| : 7.7678 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 | | 0.961540 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045077 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3110 % Double Excitation Contribution (+/-): 0.9177 % / 0.7713 % ||T1||/||T2|| : 7.6294 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 | | 0.674200 | | 3 3 | 1 1 | 70 | | 0.674200 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026907 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.071950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 ******************************************************************************* -------------------------- 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 0.4611341841 12.5480994546 2 0.5743961933 15.6301155045 3 0.6343988461 17.2628707434 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.866096434674745 @@ 2 2 -108.752834425430265 @@ 2 3 -108.692831772633397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6959 % Double Excitation Contribution : 24.3041 % ||T1||/||T2|| : 1.7648 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 | | 0.850526 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.159730 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.352414 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.187757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.174007 Printed all double excitations greater than 0.098598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6579 % Double Excitation Contribution : 4.3421 % ||T1||/||T2|| : 4.6936 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 | | 0.968116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.063964 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.044519 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042165 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3311 % Double Excitation Contribution : 13.6689 % ||T1||/||T2|| : 2.5131 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 | | -0.896414 | | 6 5 | 1 1 | 66 | | 0.204417 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079833 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.206074 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.075978 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.165984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.185829 Printed all double excitations greater than 0.073943 ******************************************************************************* -------------------------- 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 0.3894566827 10.5976554258 2 0.5553639836 15.1122227338 3 0.5729498472 15.5907584240 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.937773936037644 @@ 2 2 -108.771866635138110 @@ 2 3 -108.754280771568489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2467 % Double Excitation Contribution (+/-): 0.2103 % / 2.5431 % ||T1||/||T2|| : 5.9430 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 | | 0.962459 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.091903 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.033724 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046213 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2594 % / 1.0459 % ||T1||/||T2|| : 8.6955 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 | | 0.968472 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.026688 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.023382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7956 % Double Excitation Contribution (+/-): 10.5338 % / 60.6705 % ||T1||/||T2|| : 0.6359 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 | | 0.168598 | | 2 1 | 1 2 | 16 | | 0.485687 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.305654 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.507382 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.528311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.107323 Printed all double excitations greater than 0.168765 ******************************************************************************* -------------------------- 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 0.4611341841 12.5480994546 2 0.5743961933 15.6301155045 3 0.6343988461 17.2628707434 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.866096434674745 @@ 3 2 -108.752834425430279 @@ 3 3 -108.692831772633227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6959 % Double Excitation Contribution : 24.3041 % ||T1||/||T2|| : 1.7648 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 | | 0.850526 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.352414 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.159730 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.187757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.174007 Printed all double excitations greater than 0.098598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6579 % Double Excitation Contribution : 4.3421 % ||T1||/||T2|| : 4.6936 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 | | 0.968116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.044519 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.063964 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042165 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3311 % Double Excitation Contribution : 13.6689 % ||T1||/||T2|| : 2.5131 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 | | -0.896414 | | 7 5 | 1 1 | 66 | | 0.204417 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.206074 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079833 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.075978 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.165984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.185829 Printed all double excitations greater than 0.073943 ******************************************************************************* -------------------------- 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 0.3894566827 10.5976554258 2 0.5553639836 15.1122227338 3 0.5729498472 15.5907584240 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.937773936037644 @@ 3 2 -108.771866635138124 @@ 3 3 -108.754280771568475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2467 % Double Excitation Contribution (+/-): 0.2103 % / 2.5431 % ||T1||/||T2|| : 5.9430 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 | | 0.962459 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046213 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.033724 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.091903 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2594 % / 1.0459 % ||T1||/||T2|| : 8.6955 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 | | 0.968472 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.026688 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.023382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7956 % Double Excitation Contribution (+/-): 10.5338 % / 60.6705 % ||T1||/||T2|| : 0.6359 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 | | 0.168598 | | 3 1 | 1 2 | 16 | | 0.485687 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.507382 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.305654 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.528311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.107323 Printed all double excitations greater than 0.168765 ******************************************************************************* -------------------------- 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 0.6004772178 16.3398162835 2 0.6261064712 17.0372237455 3 0.6422626108 17.4768546662 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.726753400903831 @@ 4 2 -108.701124147477401 @@ 4 3 -108.684968007923999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0344 % Double Excitation Contribution : 99.9656 % ||T1||/||T2|| : 0.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | 0.012512 | | 2 3 | 11 1 | 42 | | 0.003712 | | 3 2 | 4 1 | 20 | | -0.012512 | | 3 2 | 11 1 | 27 | | -0.003711 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479818 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479816 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479819 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.003708 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9942 % Double Excitation Contribution : 26.0058 % ||T1||/||T2|| : 1.6868 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 | | 0.601967 | | 3 2 | 1 1 | 17 | | 0.601967 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.252100 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.177526 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.177526 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.252100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.172040 Printed all double excitations greater than 0.101992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1851 % Double Excitation Contribution : 13.8149 % ||T1||/||T2|| : 2.4977 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 | | 0.651614 | | 3 2 | 1 1 | 17 | | -0.651614 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.147197 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.147197 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.147197 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.147197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.185672 Printed all double excitations greater than 0.074337 ******************************************************************************* -------------------------- 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 0.5374168396 14.6238561046 2 0.5938360112 16.1590998578 3 0.6355087348 17.2930723512 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.789813779077875 @@ 4 2 -108.733394607550821 @@ 4 3 -108.691721883934534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0431 % Double Excitation Contribution (+/-): 0.0936 % / 97.8633 % ||T1||/||T2|| : 0.1444 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 | | -0.097160 | | 3 2 | 1 1 | 17 | | -0.097160 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483305 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458909 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458909 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.028587 Printed all double excitations greater than 0.197946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9966 % Double Excitation Contribution (+/-): 0.2524 % / 80.7510 % ||T1||/||T2|| : 0.4843 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 | | 0.302697 | | 3 2 | 1 1 | 17 | | -0.302697 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.468770 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.385799 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.385799 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.468770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.087170 Printed all double excitations greater than 0.180004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0335 % Double Excitation Contribution (+/-): 0.2542 % / 2.7123 % ||T1||/||T2|| : 5.7192 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 | | 0.691356 | | 3 2 | 1 1 | 17 | | 0.691356 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038773 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.080095 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.080095 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034447 ******************************************************************************* -------------------------- 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 0.2846435315 7.7455444986 2 0.4752809900 12.9330536271 3 0.5806487405 15.8002559686 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.042587087224405 @@ 5 2 -108.851949628708041 @@ 5 3 -108.746581878231638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0471 % Double Excitation Contribution : 3.9529 % ||T1||/||T2|| : 4.9293 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 | | -0.681913 | | 7 3 | 1 1 | 73 | | 0.681913 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.041911 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.041911 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.051530 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047538 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.051530 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2921 % Double Excitation Contribution : 3.7079 % ||T1||/||T2|| : 5.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.239807 | | 5 1 | 3 2 | 31 | | -0.283374 | | 6 2 | 1 1 | 57 | | 0.613125 | | 7 3 | 1 1 | 73 | | 0.613125 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.048853 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.048853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1379 % Double Excitation Contribution : 5.8621 % ||T1||/||T2|| : 4.0073 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 | | 0.936361 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.063571 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.049133 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.081468 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.081468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048423 ******************************************************************************* -------------------------- 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 0.1726841180 4.6989738813 2 0.2225121915 6.0548647336 3 0.5494477232 14.9512330994 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.154546500746761 @@ 5 2 -109.104718427251242 @@ 5 3 -108.777782895520815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4022 % Double Excitation Contribution (+/-): 0.1667 % / 0.4310 % ||T1||/||T2|| : 12.8953 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 | | 0.684577 | | 7 3 | 1 1 | 73 | | 0.684577 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003507 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003538 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003507 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003538 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003526 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004398 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003249 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003344 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003526 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004398 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003249 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003344 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008475 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004317 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005815 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003729 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004007 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003187 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004328 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003251 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003187 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003251 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004328 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005430 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005815 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009841 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005811 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003729 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006611 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005231 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003732 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003151 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004858 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008475 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004317 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004007 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003113 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003123 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003113 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003123 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003117 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004825 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004249 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006207 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003571 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003888 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006207 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003888 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009675 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003640 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003631 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005321 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009675 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003631 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005321 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004590 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003358 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004053 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003642 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003871 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009102 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003511 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004905 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004131 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003200 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004513 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009587 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003109 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010031 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006905 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010031 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006905 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006507 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003830 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003405 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003151 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003949 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003117 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004825 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004249 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009675 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003631 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003888 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003642 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003871 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006207 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003571 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003888 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005321 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009675 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003640 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003631 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005321 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004590 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003358 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004053 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006207 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010031 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006905 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004131 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004905 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003200 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006507 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003830 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003405 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004513 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009587 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003109 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010031 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006905 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009102 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003511 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003151 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003949 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003187 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003187 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005430 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009841 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005811 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004858 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006611 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005231 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003732 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.0986 % / 0.5684 % ||T1||/||T2|| : 12.2042 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 | | 0.688243 | | 7 3 | 1 1 | 73 | | -0.688243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003650 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003607 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003650 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003607 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003557 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004443 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003388 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003557 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004443 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003388 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008114 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003914 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009789 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013640 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008651 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006732 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003427 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009361 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006897 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003830 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004954 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003998 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003541 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003814 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004206 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004206 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009789 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003628 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013640 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003406 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.008651 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009361 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006897 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004954 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003998 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003541 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003814 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006732 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008114 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003914 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003427 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003830 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004729 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004362 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005968 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003588 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003804 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009896 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003702 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003911 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005366 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003920 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004361 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003507 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004122 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004030 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003820 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009494 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003555 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004843 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004110 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003942 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004724 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004427 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009961 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009917 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006843 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003385 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003928 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004729 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004362 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003920 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004030 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003820 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005968 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003588 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003804 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009896 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003702 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003911 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005366 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004361 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003507 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004122 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003385 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004110 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003942 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004843 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004427 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004724 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009961 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009917 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006843 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009494 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003555 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003928 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004627 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005213 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003290 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005731 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005692 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004260 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005819 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004198 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004627 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005213 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003290 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005731 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003628 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003406 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005692 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004260 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005819 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.3258 % / 1.4638 % ||T1||/||T2|| : 7.4081 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 | | 0.929394 | | 5 1 | 3 2 | 31 | | 0.280140 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.041268 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.041268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 ******************************************************************************* -------------------------- 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 0.2722112460 7.4072448020 2 0.5972404841 16.2517402799 3 0.7476564555 20.3447670676 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.055019372694503 @@ 6 2 -108.729990134578713 @@ 6 3 -108.579574163226724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1946 % Double Excitation Contribution : 5.8054 % ||T1||/||T2|| : 4.0281 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 | | 0.953388 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049243 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136171 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.083612 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1406 % Double Excitation Contribution : 4.8594 % ||T1||/||T2|| : 4.4248 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 | | 0.938682 | | 5 2 | 3 1 | 35 | | 0.233397 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.057073 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053783 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2113 % Double Excitation Contribution : 15.7887 % ||T1||/||T2|| : 2.3095 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 | | 0.191045 | | 6 1 | 1 1 | 1 | | 0.316295 | | 6 1 | 2 2 | 18 | | -0.809695 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.257117 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093042 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.084708 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.161598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.183533 Printed all double excitations greater than 0.079470 ******************************************************************************* -------------------------- 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 0.2272649007 6.1841925300 2 0.5732673510 15.5993981434 3 0.7216568963 19.6372830726 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.099965718039329 @@ 6 2 -108.753963267715832 @@ 6 3 -108.605573722438308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6956 % Double Excitation Contribution (+/-): 0.2366 % / 1.0678 % ||T1||/||T2|| : 8.6985 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 | | 0.972939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031277 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048990 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7674 % Double Excitation Contribution (+/-): 0.2118 % / 1.0208 % ||T1||/||T2|| : 8.9514 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 | | 0.904691 | | 5 2 | 3 1 | 35 | | 0.352122 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.029366 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2933 % Double Excitation Contribution (+/-): 0.2134 % / 1.4934 % ||T1||/||T2|| : 7.5889 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 | | 0.308783 | | 5 2 | 2 1 | 34 | | -0.653368 | | 5 2 | 3 1 | 35 | | -0.480088 | | 6 1 | 1 1 | 1 | | 0.245997 | | 6 1 | 2 2 | 18 | | -0.371737 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.035808 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.028086 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.027356 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.044166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026129 ******************************************************************************* -------------------------- 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 0.2722112460 7.4072448020 2 0.5972404841 16.2517402799 3 0.7476564555 20.3447670676 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.055019372694503 @@ 7 2 -108.729990134578728 @@ 7 3 -108.579574163226766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1946 % Double Excitation Contribution : 5.8054 % ||T1||/||T2|| : 4.0281 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 | | 0.953388 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049243 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.083612 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136171 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1406 % Double Excitation Contribution : 4.8594 % ||T1||/||T2|| : 4.4248 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 | | 0.938682 | | 5 3 | 3 1 | 43 | | 0.233397 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053783 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.057073 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2113 % Double Excitation Contribution : 15.7887 % ||T1||/||T2|| : 2.3095 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 | | 0.191045 | | 7 1 | 1 1 | 1 | | 0.316295 | | 7 1 | 2 2 | 18 | | -0.809695 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093042 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.257117 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.084708 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.161598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.183533 Printed all double excitations greater than 0.079470 ******************************************************************************* -------------------------- 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 0.2272649007 6.1841925300 2 0.5732673510 15.5993981434 3 0.7216568963 19.6372830726 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.099965718039329 @@ 7 2 -108.753963267715847 @@ 7 3 -108.605573722438322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6956 % Double Excitation Contribution (+/-): 0.2366 % / 1.0678 % ||T1||/||T2|| : 8.6985 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 | | 0.972939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025970 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048990 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7674 % Double Excitation Contribution (+/-): 0.2118 % / 1.0208 % ||T1||/||T2|| : 8.9514 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 | | 0.904691 | | 5 3 | 3 1 | 43 | | 0.352122 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.029366 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.026003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2933 % Double Excitation Contribution (+/-): 0.2134 % / 1.4934 % ||T1||/||T2|| : 7.5889 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 | | 0.308783 | | 5 3 | 2 1 | 42 | | -0.653368 | | 5 3 | 3 1 | 43 | | -0.480088 | | 7 1 | 1 1 | 1 | | 0.245997 | | 7 1 | 2 2 | 18 | | -0.371737 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.035808 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.028086 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.044166 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | 0.027356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026129 ******************************************************************************* -------------------------- 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 0.2653865123 7.2215343491 2 0.2846437420 7.7455502267 3 0.7686741878 20.9166886558 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.061844106469835 @@ 8 2 -109.042586876718104 @@ 8 3 -108.558556430952777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2165 % Double Excitation Contribution : 2.7835 % ||T1||/||T2|| : 5.9099 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 | | 0.684211 | | 7 2 | 1 1 | 17 | | -0.684211 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006744 | | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006725 | | 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006744 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006725 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008572 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008572 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006887 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006887 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010488 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006859 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023961 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.015462 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.014230 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011044 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008191 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009507 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008060 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016914 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021883 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.015127 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011044 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009610 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011799 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008471 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011923 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008152 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023961 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.015462 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.014230 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011044 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008191 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011799 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008471 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009507 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008060 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011923 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008152 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010488 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006859 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016914 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021883 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.015127 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011044 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009610 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006686 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009246 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008686 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019531 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007650 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007717 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012248 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007717 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010513 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019531 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007650 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010513 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008118 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007128 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008483 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012248 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008034 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008034 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008954 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008954 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020413 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020413 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013904 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013904 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008409 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006686 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009246 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008686 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012248 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007717 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012248 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007717 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019531 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007650 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010513 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019531 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007650 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010513 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008118 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007128 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008483 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020413 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008954 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008034 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008034 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008954 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020413 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013904 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013904 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008409 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010488 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.008511 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011044 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008713 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.010636 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012750 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.007614 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008754 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014329 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008846 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007312 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006859 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011044 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007294 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.006902 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011799 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008401 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007713 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008471 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.019171 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011913 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010488 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.007614 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011044 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007294 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.019171 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.008511 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008846 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011913 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008754 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006859 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011044 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008713 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.006902 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011799 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008401 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007714 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008471 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.010636 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012750 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014329 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.006673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0471 % Double Excitation Contribution : 3.9529 % ||T1||/||T2|| : 4.9293 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 | | 0.681911 | | 7 2 | 1 1 | 17 | | 0.681911 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051527 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047540 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051527 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4758 % Double Excitation Contribution : 8.5242 % ||T1||/||T2|| : 3.2759 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 | | 0.662151 | | 7 2 | 2 1 | 18 | | 0.662198 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.063356 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.076141 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.063352 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.076145 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.086175 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.069497 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.069493 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.086171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058392 ******************************************************************************* -------------------------- 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 0.2225116936 6.0548511861 2 0.2575266632 7.0076569775 3 0.7647504568 20.8099185036 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104718925111456 @@ 8 2 -109.069703955495868 @@ 8 3 -108.562480161967699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.0986 % / 0.5684 % ||T1||/||T2|| : 12.2041 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 | | 0.688240 | | 7 2 | 1 1 | 17 | | 0.688240 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003651 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003608 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003651 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003608 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004443 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004443 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003388 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003388 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003557 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003557 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006727 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006894 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005158 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005482 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004074 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011179 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008499 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007408 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004309 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006727 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006894 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005158 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005482 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004074 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011179 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003627 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008499 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003405 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007408 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004309 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004730 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004362 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009896 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003911 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003804 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004034 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003819 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003589 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005366 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003920 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003702 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004360 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003506 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004123 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005967 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009493 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003554 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004843 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004110 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003942 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004428 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003385 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004723 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009960 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004260 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009917 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006843 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003928 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004730 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004362 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003589 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005967 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003804 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003920 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003702 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009896 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003911 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005366 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004360 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003506 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004123 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004034 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003819 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009917 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004110 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004843 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004428 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003942 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004723 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009960 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003385 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004260 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006843 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009493 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003554 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003928 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004627 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005214 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.004334 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005357 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006622 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004136 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003516 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003291 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005693 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003427 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005820 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004208 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003830 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004198 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006531 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003458 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004627 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005214 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003405 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005693 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006531 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004136 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003458 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003291 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003427 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005820 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004208 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003830 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004198 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.004334 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003627 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005357 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006622 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.1201 % / 0.9397 % ||T1||/||T2|| : 9.6621 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 | | -0.689886 | | 7 2 | 1 1 | 17 | | 0.689886 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025789 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023884 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025789 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7537 % Double Excitation Contribution (+/-): 0.2278 % / 2.0185 % ||T1||/||T2|| : 6.5968 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 | | 0.679346 | | 7 2 | 2 1 | 18 | | 0.679302 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.036248 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.036246 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030200 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.030202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029975 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 : -109.3272306187258067 Iter. 1: Coupled cluster CC3 energy : -109.3619461693682382 Iter. 2: Coupled cluster CC3 energy : -109.3564165168676396 Iter. 3: Coupled cluster CC3 energy : -109.3575229028167968 Iter. 4: Coupled cluster CC3 energy : -109.3576671519957841 Iter. 5: Coupled cluster CC3 energy : -109.3577111214899986 Iter. 6: Coupled cluster CC3 energy : -109.3577355749426090 Iter. 7: Coupled cluster CC3 energy : -109.3577453169454117 Iter. 8: Coupled cluster CC3 energy : -109.3577467141899717 Iter. 9: Coupled cluster CC3 energy : -109.3577471566224091 Iter. 10: Coupled cluster CC3 energy : -109.3577472058502451 Iter. 11: Coupled cluster CC3 energy : -109.3577473188462790 Iter. 12: Coupled cluster CC3 energy : -109.3577473220589695 CC3 energy converged to within 0.10D-07 is -109.357747322059 Final 2-norm of the CC vector function: 2.07735166D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total RSTAR energy: -109.3272306187 Total CC3 energy: -109.3577473221 +--------------------------------------------+ ! 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= 0.626106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4474589433 12.1759772236 2 0.5581817623 15.1888983924 3 0.5643233177 15.3560186167 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.910288378784458 @@ 1 2 -108.799565559777065 @@ 1 3 -108.793424004356027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9269 % Double Excitation Contribution : 98.0731 % ||T1||/||T2|| : 0.1402 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 | | 0.057922 | | 2 2 | 1 1 | 55 | | -0.078717 | | 3 3 | 1 1 | 70 | | -0.078717 | | 5 5 | 1 1 | 85 | | 0.029374 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357654 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357654 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.751143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.027763 Printed all double excitations greater than 0.198064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5341 % Double Excitation Contribution : 13.4659 % ||T1||/||T2|| : 2.5350 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 | | 0.912957 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102504 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102504 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.128188 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.128188 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.075266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.186047 Printed all double excitations greater than 0.073392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9883 % Double Excitation Contribution : 97.0117 % ||T1||/||T2|| : 0.1755 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 | | 0.064526 | | 2 2 | 1 1 | 55 | | 0.107754 | | 3 3 | 1 1 | 70 | | -0.107754 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.543378 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.543378 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.288962 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.288962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8859 Printed all single excitations greater than 0.034573 Printed all double excitations greater than 0.196989 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= 0.564323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449292 12.225860 2 0.558672 15.202229 3 0.567111 15.431865 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= 0.567111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449215 12.223774 2 0.558660 15.201903 3 0.566990 15.428588 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= 0.566990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449219 12.223864 2 0.558660 15.201917 3 0.566995 15.428722 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.790752200813046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9490 % Double Excitation Contribution : 98.0510 % ||T1||/||T2|| : 0.1410 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 | | 0.057966 | | 2 2 | 1 1 | 55 | | -0.079242 | | 3 3 | 1 1 | 70 | | -0.079242 | | 5 5 | 1 1 | 85 | | 0.029645 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357677 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357677 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.027921 Printed all double excitations greater than 0.198041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1936 % Double Excitation Contribution : 12.8064 % ||T1||/||T2|| : 2.6093 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 | | 0.916541 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102411 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102411 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.120392 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.120392 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.073132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.186755 Printed all double excitations greater than 0.071572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4613 % Double Excitation Contribution : 96.5387 % ||T1||/||T2|| : 0.1894 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 | | 0.065015 | | 2 2 | 1 1 | 55 | | 0.117650 | | 3 3 | 1 1 | 70 | | -0.117650 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.540109 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.540109 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.286607 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.286607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8830 Printed all single excitations greater than 0.037209 Printed all double excitations greater than 0.196508 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= 0.558660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449454 12.230279 2 0.558711 15.203288 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.799036763704692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9496 % Double Excitation Contribution : 98.0504 % ||T1||/||T2|| : 0.1410 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 | | 0.057966 | | 2 2 | 1 1 | 55 | | -0.079256 | | 3 3 | 1 1 | 70 | | -0.079256 | | 5 5 | 1 1 | 85 | | 0.029653 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357685 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357685 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.027926 Printed all double excitations greater than 0.198041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2004 % Double Excitation Contribution : 12.7996 % ||T1||/||T2|| : 2.6101 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 | | 0.916581 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102370 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102370 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.120347 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.120347 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.073180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.186762 Printed all double excitations greater than 0.071553 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452506 12.313310 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452428 12.311183 Converged root to diff. 0.000078 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.905319658361904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9911 % Double Excitation Contribution : 98.0089 % ||T1||/||T2|| : 0.1425 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 | | 0.058153 | | 2 2 | 1 1 | 55 | | -0.080209 | | 3 3 | 1 1 | 70 | | -0.080209 | | 5 5 | 1 1 | 85 | | 0.030130 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357789 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357789 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.028221 Printed all double excitations greater than 0.197999 -------------------------- 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= 0.625766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4503945737 12.2558597923 2 0.5297903579 14.4163289799 3 0.6027586730 16.4018978368 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.907352748310586 @@ 1 2 -108.827956964147262 @@ 1 3 -108.754988649061460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7622 % Double Excitation Contribution (+/-): 0.0794 % / 99.1585 % ||T1||/||T2|| : 0.0876 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 | | -0.057429 | | 3 3 | 1 1 | 70 | | 0.057429 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.949024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.017460 Printed all double excitations greater than 0.199236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8783 % Double Excitation Contribution (+/-): 0.4689 % / 1.6528 % ||T1||/||T2|| : 6.7920 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 | | 0.958861 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051249 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5505 % Double Excitation Contribution (+/-): 12.8398 % / 1.6098 % ||T1||/||T2|| : 2.4332 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 | | 0.633098 | | 3 3 | 1 1 | 70 | | 0.633098 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.336794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.184987 Printed all double excitations greater than 0.076025 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= 0.602759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451062 12.274021 2 0.529896 14.419209 3 0.603158 16.412767 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= 0.603158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451051 12.273709 2 0.529896 14.419196 3 0.603155 16.412689 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.754592069348561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7645 % Double Excitation Contribution (+/-): 0.0794 % / 99.1562 % ||T1||/||T2|| : 0.0878 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 | | -0.057522 | | 3 3 | 1 1 | 70 | | 0.057522 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.017487 Printed all double excitations greater than 0.199234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8826 % Double Excitation Contribution (+/-): 0.4678 % / 1.6496 % ||T1||/||T2|| : 6.7990 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 | | 0.958916 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051188 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0671 % Double Excitation Contribution (+/-): 12.3543 % / 1.5786 % ||T1||/||T2|| : 2.4854 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 | | 0.635028 | | 3 3 | 1 1 | 70 | | 0.635028 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.330118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.185545 Printed all double excitations greater than 0.074653 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= 0.529896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453114 12.329861 2 0.530242 14.428629 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= 0.530242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453105 12.329602 2 0.530242 14.428618 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.827505368342528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7772 % Double Excitation Contribution (+/-): 0.0793 % / 99.1435 % ||T1||/||T2|| : 0.0885 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 | | -0.058046 | | 3 3 | 1 1 | 70 | | 0.058046 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.017632 Printed all double excitations greater than 0.199221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8999 % Double Excitation Contribution (+/-): 0.4644 % / 1.6357 % ||T1||/||T2|| : 6.8277 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 | | 0.959098 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050940 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028983 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455176 12.385971 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455122 12.384495 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.902625489277213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7895 % Double Excitation Contribution (+/-): 0.0793 % / 99.1312 % ||T1||/||T2|| : 0.0892 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 | | -0.058545 | | 3 3 | 1 1 | 70 | | 0.058545 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.017771 Printed all double excitations greater than 0.199209 ******************************************************************************* -------------------------- 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= 0.634399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4289087527 11.6712008609 2 0.5546899025 15.0938800539 3 0.5597217279 15.2308029872 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.928838569353260 @@ 2 2 -108.803057419574159 @@ 2 3 -108.798025594207544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2037 % Double Excitation Contribution : 49.7963 % ||T1||/||T2|| : 1.0041 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 | | 0.689622 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.214204 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.517532 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.335043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.141709 Printed all double excitations greater than 0.141133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3205 % Double Excitation Contribution : 6.6795 % ||T1||/||T2|| : 3.7378 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 | | 0.956377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077907 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.057167 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.101329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5336 % Double Excitation Contribution : 62.4664 % ||T1||/||T2|| : 0.7752 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 | | 0.587916 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.222574 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.366160 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.594661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.122529 Printed all double excitations greater than 0.158071 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= 0.559722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430334 11.709974 2 0.555671 15.120583 3 0.562113 15.295881 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= 0.562113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430287 11.708700 2 0.555644 15.119840 3 0.562046 15.294061 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.795700902939018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1172 % Double Excitation Contribution : 48.8828 % ||T1||/||T2|| : 1.0226 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 | | 0.695990 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212578 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.512625 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.330469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.142993 Printed all double excitations greater than 0.139833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5298 % Double Excitation Contribution : 6.4702 % ||T1||/||T2|| : 3.8021 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 | | 0.957218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077583 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056853 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.094208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193422 Printed all double excitations greater than 0.050873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0389 % Double Excitation Contribution : 62.9611 % ||T1||/||T2|| : 0.7670 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 | | 0.584749 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.236876 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.358877 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.597442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.121719 Printed all double excitations greater than 0.158696 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= 0.555644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430406 11.711957 2 0.555719 15.121872 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.802028720557033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1900 % Double Excitation Contribution : 48.8100 % ||T1||/||T2|| : 1.0241 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 | | 0.696495 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212431 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.512242 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.330103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.143094 Printed all double excitations greater than 0.139728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5300 % Double Excitation Contribution : 6.4700 % ||T1||/||T2|| : 3.8021 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 | | 0.957217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077583 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056853 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.094192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193422 Printed all double excitations greater than 0.050872 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432569 11.770794 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432533 11.769826 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.925214148309095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6069 % Double Excitation Contribution : 47.3931 % ||T1||/||T2|| : 1.0536 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 | | 0.706258 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209958 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.504546 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.322834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.145061 Printed all double excitations greater than 0.137685 ******************************************************************************* -------------------------- 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= 0.572950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3825346223 10.4092965823 2 0.4674220759 12.7192016965 3 0.5193902009 14.1333263105 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.975212699711960 @@ 2 2 -108.890325246124519 @@ 2 3 -108.838357121199877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3926 % Double Excitation Contribution (+/-): 0.2217 % / 5.3857 % ||T1||/||T2|| : 4.1029 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 | | 0.948186 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.149393 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.114666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6224 % Double Excitation Contribution (+/-): 19.2545 % / 75.1231 % ||T1||/||T2|| : 0.2441 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 | | -0.063538 | | 2 1 | 1 2 | 16 | | 0.182040 | | 6 5 | 1 1 | 66 | | 0.101492 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.417419 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.580212 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.565273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.047423 Printed all double excitations greater than 0.194296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4628 % Double Excitation Contribution (+/-): 32.0471 % / 46.4901 % ||T1||/||T2|| : 0.5228 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 | | -0.204424 | | 6 5 | 1 1 | 66 | | 0.401269 | | 6 5 | 2 1 | 67 | | 0.093045 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.541775 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.450860 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.460182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.092656 Printed all double excitations greater than 0.177242 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= 0.519390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382872 10.418484 2 0.469485 12.775336 3 0.521664 14.195202 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= 0.521664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382871 10.418439 2 0.469403 12.773111 3 0.521572 14.192689 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.836175583068041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4977 % Double Excitation Contribution (+/-): 0.2220 % / 5.2803 % ||T1||/||T2|| : 4.1442 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 | | 0.948737 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.147696 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.112786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7202 % Double Excitation Contribution (+/-): 19.0363 % / 75.2436 % ||T1||/||T2|| : 0.2463 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 | | -0.065333 | | 2 1 | 1 2 | 16 | | 0.184674 | | 6 5 | 1 1 | 66 | | 0.100202 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.414950 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.579681 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.567320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.047834 Printed all double excitations greater than 0.194196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4873 % Double Excitation Contribution (+/-): 32.0483 % / 46.4644 % ||T1||/||T2|| : 0.5231 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 | | -0.220325 | | 6 5 | 1 1 | 66 | | 0.393104 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.541661 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.453185 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.457760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.092709 Printed all double excitations greater than 0.177215 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= 0.469403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383173 10.426658 2 0.471335 12.825680 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= 0.471335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383174 10.426694 2 0.471266 12.823804 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.886481181478771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5940 % Double Excitation Contribution (+/-): 0.2227 % / 5.1834 % ||T1||/||T2|| : 4.1830 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 | | 0.949236 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.146122 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.110999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8074 % Double Excitation Contribution (+/-): 18.8313 % / 75.3613 % ||T1||/||T2|| : 0.2483 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 | | -0.067032 | | 2 1 | 1 2 | 16 | | 0.187055 | | 6 5 | 1 1 | 66 | | 0.098829 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.412624 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.579285 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.569227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.048197 Printed all double excitations greater than 0.194106 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383669 10.440178 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383670 10.440193 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.974077272796634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7413 % Double Excitation Contribution (+/-): 0.2238 % / 5.0349 % ||T1||/||T2|| : 4.2445 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 | | 0.950003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.143660 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.108305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 ******************************************************************************* -------------------------- 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= 0.634399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4289087527 11.6712008609 2 0.5546899025 15.0938800539 3 0.5597217279 15.2308029872 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.928838569353260 @@ 3 2 -108.803057419574145 @@ 3 3 -108.798025594207559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2037 % Double Excitation Contribution : 49.7963 % ||T1||/||T2|| : 1.0041 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 | | 0.689622 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.517532 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.214204 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.335043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.141709 Printed all double excitations greater than 0.141133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3205 % Double Excitation Contribution : 6.6795 % ||T1||/||T2|| : 3.7378 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 | | 0.956377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.057167 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077907 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.101329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5336 % Double Excitation Contribution : 62.4664 % ||T1||/||T2|| : 0.7752 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 | | 0.587916 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.222574 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.594661 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.366160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.122529 Printed all double excitations greater than 0.158071 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= 0.559722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430334 11.709974 2 0.555671 15.120583 3 0.562113 15.295881 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= 0.562113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430287 11.708700 2 0.555644 15.119840 3 0.562046 15.294061 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.795700902939018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1172 % Double Excitation Contribution : 48.8828 % ||T1||/||T2|| : 1.0226 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 | | 0.695990 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.512625 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212578 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.330469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.142993 Printed all double excitations greater than 0.139833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5298 % Double Excitation Contribution : 6.4702 % ||T1||/||T2|| : 3.8021 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 | | 0.957218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056853 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077583 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.094208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193422 Printed all double excitations greater than 0.050873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0389 % Double Excitation Contribution : 62.9611 % ||T1||/||T2|| : 0.7670 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 | | 0.584749 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.236876 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.597442 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.358877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.121719 Printed all double excitations greater than 0.158696 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= 0.555644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430406 11.711957 2 0.555719 15.121872 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.802028720557033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1900 % Double Excitation Contribution : 48.8100 % ||T1||/||T2|| : 1.0241 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 | | 0.696495 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.512242 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212431 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.330103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.143094 Printed all double excitations greater than 0.139728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5300 % Double Excitation Contribution : 6.4700 % ||T1||/||T2|| : 3.8021 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 | | 0.957217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056853 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077583 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.094192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193422 Printed all double excitations greater than 0.050872 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432569 11.770794 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432533 11.769826 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.925214148309081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6069 % Double Excitation Contribution : 47.3931 % ||T1||/||T2|| : 1.0536 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 | | 0.706258 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.504546 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209958 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.322834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.145061 Printed all double excitations greater than 0.137685 ******************************************************************************* -------------------------- 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= 0.572950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3825346223 10.4092965823 2 0.4674220759 12.7192016965 3 0.5193902009 14.1333263105 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.975212699711960 @@ 3 2 -108.890325246124519 @@ 3 3 -108.838357121199891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3926 % Double Excitation Contribution (+/-): 0.2217 % / 5.3857 % ||T1||/||T2|| : 4.1029 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 | | 0.948186 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.149393 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.114666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6224 % Double Excitation Contribution (+/-): 19.2545 % / 75.1231 % ||T1||/||T2|| : 0.2441 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 | | -0.063538 | | 3 1 | 1 2 | 16 | | 0.182040 | | 7 5 | 1 1 | 66 | | 0.101492 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.580212 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.417419 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.565273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.047423 Printed all double excitations greater than 0.194296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4628 % Double Excitation Contribution (+/-): 32.0471 % / 46.4901 % ||T1||/||T2|| : 0.5228 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 | | -0.204424 | | 7 5 | 1 1 | 66 | | 0.401269 | | 7 5 | 2 1 | 67 | | 0.093045 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.450860 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.541775 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.460182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.092656 Printed all double excitations greater than 0.177242 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= 0.519390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382872 10.418484 2 0.469485 12.775336 3 0.521664 14.195202 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= 0.521664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382871 10.418439 2 0.469403 12.773111 3 0.521572 14.192689 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.836175583068041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4977 % Double Excitation Contribution (+/-): 0.2220 % / 5.2803 % ||T1||/||T2|| : 4.1442 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 | | 0.948737 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.147696 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.112786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7202 % Double Excitation Contribution (+/-): 19.0363 % / 75.2436 % ||T1||/||T2|| : 0.2463 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 | | -0.065333 | | 3 1 | 1 2 | 16 | | 0.184674 | | 7 5 | 1 1 | 66 | | 0.100202 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.579681 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.414950 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.567320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.047834 Printed all double excitations greater than 0.194196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4873 % Double Excitation Contribution (+/-): 32.0483 % / 46.4644 % ||T1||/||T2|| : 0.5231 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 | | -0.220325 | | 7 5 | 1 1 | 66 | | 0.393104 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.453185 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.541661 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.457760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.092709 Printed all double excitations greater than 0.177215 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= 0.469403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383173 10.426658 2 0.471335 12.825680 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= 0.471335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383174 10.426694 2 0.471266 12.823804 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.886481181478771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5940 % Double Excitation Contribution (+/-): 0.2227 % / 5.1834 % ||T1||/||T2|| : 4.1830 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 | | 0.949236 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.146122 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.110999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8074 % Double Excitation Contribution (+/-): 18.8313 % / 75.3613 % ||T1||/||T2|| : 0.2483 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 | | -0.067032 | | 3 1 | 1 2 | 16 | | 0.187055 | | 7 5 | 1 1 | 66 | | 0.098829 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.579285 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.412624 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.569227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.048197 Printed all double excitations greater than 0.194106 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383669 10.440178 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383670 10.440193 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.974077272796634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7413 % Double Excitation Contribution (+/-): 0.2238 % / 5.0349 % ||T1||/||T2|| : 4.2445 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 | | 0.950003 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.143660 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.108305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 ******************************************************************************* -------------------------- 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= 0.642263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5161954539 14.0463928243 2 0.5635675310 15.3354526148 3 0.5842362177 15.8978761895 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.841551868130892 @@ 4 2 -108.794179791039753 @@ 4 3 -108.773511104349424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | 0.011681 | | 2 3 | 11 1 | 42 | | 0.003666 | | 3 2 | 4 1 | 20 | | -0.011681 | | 3 2 | 11 1 | 27 | | -0.003666 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.480055 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.480055 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.480055 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.480055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.003480 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5611 % Double Excitation Contribution : 98.4389 % ||T1||/||T2|| : 0.1259 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 | | -0.077561 | | 3 2 | 1 1 | 17 | | -0.077561 | | 4 1 | 1 2 | 9 | | -0.047444 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.801882 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.347651 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.347651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.024989 Printed all double excitations greater than 0.198433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2981 % Double Excitation Contribution : 83.7019 % ||T1||/||T2|| : 0.4413 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 | | 0.279765 | | 3 2 | 1 1 | 17 | | 0.279765 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.593347 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.593347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.080742 Printed all double excitations greater than 0.182977 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= 0.584236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517779 14.089474 2 0.566230 15.407895 3 0.585673 15.936964 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= 0.585673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517740 14.088423 2 0.566166 15.406157 3 0.585638 15.936021 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.772109293084057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | 0.011697 | | 2 3 | 11 1 | 42 | | 0.003669 | | 3 2 | 4 1 | 20 | | -0.011697 | | 3 2 | 11 1 | 27 | | -0.003669 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479998 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479998 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479998 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.003484 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7943 % Double Excitation Contribution : 98.2057 % ||T1||/||T2|| : 0.1352 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 | | -0.084319 | | 3 2 | 1 1 | 17 | | -0.084319 | | 4 1 | 1 2 | 9 | | -0.047862 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.798465 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.350368 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.350368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.026790 Printed all double excitations greater than 0.198198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6134 % Double Excitation Contribution : 82.3866 % ||T1||/||T2|| : 0.4624 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 | | 0.290992 | | 3 2 | 1 1 | 17 | | 0.290992 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.592082 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.592082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.083937 Printed all double excitations greater than 0.181534 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= 0.566166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518260 14.102575 2 0.567031 15.429694 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= 0.567031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518237 14.101950 2 0.566993 15.428658 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.790754548248401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | 0.011698 | | 2 3 | 11 1 | 42 | | 0.003669 | | 3 2 | 4 1 | 20 | | -0.011698 | | 3 2 | 11 1 | 27 | | -0.003669 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479979 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479979 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479979 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.003485 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8760 % Double Excitation Contribution : 98.1240 % ||T1||/||T2|| : 0.1383 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 | | -0.086575 | | 3 2 | 1 1 | 17 | | -0.086575 | | 4 1 | 1 2 | 9 | | -0.047974 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.797218 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.351370 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.351370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.027393 Printed all double excitations greater than 0.198115 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519511 14.136614 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519478 14.135720 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.838269159904897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | 0.011710 | | 2 3 | 11 1 | 42 | | 0.003671 | | 3 2 | 4 1 | 20 | | -0.011710 | | 3 2 | 11 1 | 27 | | -0.003671 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479938 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479938 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479938 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.003488 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- 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= 0.635509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4501084772 12.2480747094 2 0.5009907308 13.6326512624 3 0.5485657452 14.9272332581 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.907638844853039 @@ 4 2 -108.856756591224723 @@ 4 3 -108.809181576822127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7606 % Double Excitation Contribution (+/-): 0.0794 % / 99.1600 % ||T1||/||T2|| : 0.0875 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 | | -0.057366 | | 3 2 | 1 1 | 17 | | -0.057366 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482367 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466680 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466680 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.017443 Printed all double excitations greater than 0.199238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0263 % Double Excitation Contribution (+/-): 0.2360 % / 96.7377 % ||T1||/||T2|| : 0.1767 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 | | 0.118300 | | 3 2 | 1 1 | 17 | | -0.118300 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.465272 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.455052 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.455052 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.465272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.034792 Printed all double excitations greater than 0.196951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2433 % Double Excitation Contribution (+/-): 0.6697 % / 97.0870 % ||T1||/||T2|| : 0.1515 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 | | 0.101196 | | 3 2 | 1 1 | 17 | | -0.101196 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.231874 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.876244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.029955 Printed all double excitations greater than 0.197744 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= 0.548566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452597 12.315803 2 0.504018 13.715017 3 0.552255 15.027611 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= 0.552255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452495 12.313012 2 0.503894 13.711655 3 0.552105 15.023530 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= 0.552105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452499 12.313126 2 0.503899 13.711790 3 0.552111 15.023695 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.805636658967771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7740 % Double Excitation Contribution (+/-): 0.0793 % / 99.1467 % ||T1||/||T2|| : 0.0883 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 | | -0.057917 | | 3 2 | 1 1 | 17 | | -0.057917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482307 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466514 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466514 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.017596 Printed all double excitations greater than 0.199224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1659 % Double Excitation Contribution (+/-): 0.2335 % / 96.6006 % ||T1||/||T2|| : 0.1808 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 | | 0.121048 | | 3 2 | 1 1 | 17 | | -0.121048 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.467594 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.454326 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.454326 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.467594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.035586 Printed all double excitations greater than 0.196809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3734 % Double Excitation Contribution (+/-): 0.6762 % / 96.9504 % ||T1||/||T2|| : 0.1559 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 | | 0.104308 | | 3 2 | 1 1 | 17 | | -0.104308 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.232966 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.878252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.030812 Printed all double excitations greater than 0.197612 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= 0.503899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453822 12.349134 2 0.505488 13.755029 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= 0.505488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453779 12.347966 2 0.505438 13.753676 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.852309002813797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7805 % Double Excitation Contribution (+/-): 0.0793 % / 99.1401 % ||T1||/||T2|| : 0.0887 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 | | -0.058181 | | 3 2 | 1 1 | 17 | | -0.058181 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482288 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466425 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466425 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.017670 Printed all double excitations greater than 0.199218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2422 % Double Excitation Contribution (+/-): 0.2322 % / 96.5257 % ||T1||/||T2|| : 0.1831 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 | | 0.122521 | | 3 2 | 1 1 | 17 | | -0.122521 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.468770 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.453889 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.453889 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.468770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.036012 Printed all double excitations greater than 0.196731 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455158 12.385470 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455122 12.384488 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.902625735411604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7886 % Double Excitation Contribution (+/-): 0.0794 % / 99.1321 % ||T1||/||T2|| : 0.0892 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 | | -0.058508 | | 3 2 | 1 1 | 17 | | -0.058508 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482269 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466324 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466324 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.017760 Printed all double excitations greater than 0.199210 ******************************************************************************* -------------------------- 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= 0.580649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735230543 7.4429409202 2 0.4272174374 11.6251778293 3 0.5698872408 15.5074206666 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.084224267780840 @@ 5 2 -108.930529884694181 @@ 5 3 -108.787860081227421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7650 % Double Excitation Contribution : 4.2350 % ||T1||/||T2|| : 4.7553 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 | | -0.682734 | | 7 3 | 1 1 | 73 | | 0.682734 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.063378 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053900 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.063378 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1425 % Double Excitation Contribution : 3.8575 % ||T1||/||T2|| : 4.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 2 | 31 | | -0.232516 | | 6 2 | 1 1 | 57 | | 0.641905 | | 7 3 | 1 1 | 73 | | 0.641905 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.041400 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054955 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.041400 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3708 % Double Excitation Contribution : 7.6292 % ||T1||/||T2|| : 3.4796 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 | | 0.932726 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.075555 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.057416 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.094825 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.094825 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057023 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055242 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= 0.569887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273668 7.446880 2 0.427611 11.635882 3 0.569946 15.509021 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.787801275135152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7662 % Double Excitation Contribution : 4.2338 % ||T1||/||T2|| : 4.7560 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 | | -0.682733 | | 7 3 | 1 1 | 73 | | 0.682733 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.063326 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053873 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.063326 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1416 % Double Excitation Contribution : 3.8584 % ||T1||/||T2|| : 4.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.196215 | | 5 1 | 3 2 | 31 | | -0.232811 | | 6 2 | 1 1 | 57 | | 0.641755 | | 7 3 | 1 1 | 73 | | 0.641755 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.041358 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054941 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.041358 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution : 7.6216 % ||T1||/||T2|| : 3.4815 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 | | 0.932754 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.075493 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.057375 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.094765 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.094765 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057001 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 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= 0.427611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275445 7.495248 2 0.432296 11.763384 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= 0.432296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275393 7.493829 2 0.432155 11.759527 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= 0.432155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275395 7.493872 2 0.432159 11.759634 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.925588702088874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7837 % Double Excitation Contribution : 4.2163 % ||T1||/||T2|| : 4.7663 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 | | -0.682699 | | 7 3 | 1 1 | 73 | | 0.682699 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.062500 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053568 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.062500 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1300 % Double Excitation Contribution : 3.8700 % ||T1||/||T2|| : 4.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.199484 | | 5 1 | 3 2 | 31 | | -0.236333 | | 6 2 | 1 1 | 57 | | 0.639933 | | 7 3 | 1 1 | 73 | | 0.639933 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.040807 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054747 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.040807 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039345 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277098 7.540219 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277081 7.539769 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.080665883511585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8007 % Double Excitation Contribution : 4.1993 % ||T1||/||T2|| : 4.7764 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 | | -0.682673 | | 7 3 | 1 1 | 73 | | 0.682673 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.061745 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053279 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.061745 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 ******************************************************************************* -------------------------- 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= 0.549448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735093777 4.7214303405 2 0.2183849938 5.9425579714 3 0.5407614780 14.7148683430 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.184237944364213 @@ 5 2 -109.139362328281237 @@ 5 3 -108.816985844088549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3256 % Double Excitation Contribution (+/-): 0.1708 % / 0.5036 % ||T1||/||T2|| : 12.1362 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 | | 0.686333 | | 7 3 | 1 1 | 73 | | 0.686333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003557 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003461 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003557 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003461 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003649 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004595 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003649 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004595 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010786 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005249 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008185 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004764 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003847 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004258 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003314 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004899 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004156 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003314 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004156 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004899 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003417 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008185 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009234 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004746 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004764 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005557 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003931 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003383 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003289 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004485 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010786 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005249 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003847 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004258 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005114 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004370 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006854 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003782 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003928 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006854 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003928 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003863 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003776 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005508 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010491 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003776 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005508 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005198 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003805 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004170 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004585 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010494 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005054 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004257 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003641 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005379 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010940 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003511 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010804 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007127 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010804 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007127 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006844 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003922 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003592 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004155 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005114 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004370 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010491 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003776 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003928 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004585 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006854 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003782 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003928 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005508 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010491 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003863 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003776 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005508 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005198 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003805 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004170 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006854 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010804 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007127 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004257 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005054 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006844 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003922 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003592 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003641 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005379 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010940 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003511 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010804 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010494 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004155 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003314 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003314 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003417 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009234 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004746 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004485 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005557 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003931 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003383 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1146 % / 0.6043 % ||T1||/||T2|| : 11.7516 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 | | 0.689924 | | 7 3 | 1 1 | 73 | | -0.689924 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003529 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003472 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003529 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003472 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003592 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004534 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003592 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004534 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010350 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004863 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006959 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012486 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006876 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006086 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004479 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009715 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007086 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004062 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005104 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004179 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003873 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004157 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004705 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004705 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005481 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006959 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004393 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012486 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004539 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006876 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009715 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007086 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005104 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004179 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003873 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004157 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006086 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010350 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004863 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004479 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004062 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004925 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004446 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006536 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003757 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010614 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003886 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004018 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005541 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004033 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004649 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003914 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004193 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004561 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004404 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010704 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003934 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004909 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004172 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004165 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003689 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005584 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004608 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003846 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011248 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003503 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010663 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007053 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003469 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004146 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004925 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004446 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004033 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004561 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004404 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006536 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003757 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010614 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003886 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004018 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005541 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004649 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003914 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004193 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003469 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004172 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004165 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004909 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004608 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003689 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005584 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003846 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011248 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003503 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010663 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007053 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010704 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003934 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004146 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005016 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005633 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003686 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006550 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005778 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004637 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006306 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004353 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005016 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005633 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003686 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005481 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006550 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004393 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004539 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005778 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004637 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006306 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4658 % Double Excitation Contribution (+/-): 0.4219 % / 2.1124 % ||T1||/||T2|| : 6.2016 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 | | 0.928049 | | 5 1 | 3 2 | 31 | | 0.272532 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.047319 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.047319 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.041165 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.041165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031839 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= 0.540761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173551 4.722565 2 0.218471 5.944891 3 0.540796 14.715799 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.816951643383234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3256 % Double Excitation Contribution (+/-): 0.1708 % / 0.5036 % ||T1||/||T2|| : 12.1363 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 | | 0.686333 | | 7 3 | 1 1 | 73 | | 0.686333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003557 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003461 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003557 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003461 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003649 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004595 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003649 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004595 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010786 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005249 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008185 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004764 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003847 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004258 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003314 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004899 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004155 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003314 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004155 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004899 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003417 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008185 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009234 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004746 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004764 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005557 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003931 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003383 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003289 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004485 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010786 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005249 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003847 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004258 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005114 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004370 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006854 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003782 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003928 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006854 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003928 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003863 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003776 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005508 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010491 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003776 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005508 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005198 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003805 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004170 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004585 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010493 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003963 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005054 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004257 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003641 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005378 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010940 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003511 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010804 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007127 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010804 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007127 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006844 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003922 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003592 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004155 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005114 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004370 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010491 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003776 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003928 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004585 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006854 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003782 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003928 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005508 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010491 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003863 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003776 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005508 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005198 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003805 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004170 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006854 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010804 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007127 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004257 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005054 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006844 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003922 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003592 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003641 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005378 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010940 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003511 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010804 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010493 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003963 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004155 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003314 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003314 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003417 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009234 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004746 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004485 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005557 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003931 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003383 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.1146 % / 0.6041 % ||T1||/||T2|| : 11.7536 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 | | 0.689920 | | 7 3 | 1 1 | 73 | | -0.689920 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003529 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003472 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003529 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003472 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003591 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004534 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003591 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004534 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010342 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004862 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006959 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012492 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006881 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006088 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004474 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009711 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007085 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004060 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005103 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004179 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003872 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004156 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004705 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004705 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005480 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006959 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004389 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012492 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004537 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006881 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009711 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007085 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005103 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004179 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003872 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004156 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006088 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010342 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004862 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004474 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004060 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004925 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004446 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006534 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003756 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010611 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003886 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004017 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005541 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004033 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004647 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003912 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004193 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004566 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004402 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010700 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003933 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004909 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004171 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004163 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003683 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005578 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004608 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003838 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011242 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003502 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010658 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007052 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003468 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004145 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004925 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004446 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004033 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004566 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004402 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006534 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003756 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010611 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003886 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004017 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005541 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004647 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003912 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004193 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003468 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004171 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004163 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004909 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004608 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003683 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005578 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003838 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011242 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003502 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010658 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007052 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010700 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004145 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005016 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005631 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003685 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006545 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005777 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004635 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006304 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004352 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005016 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005631 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003685 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005480 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006545 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004389 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004537 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005777 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004635 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006304 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4675 % Double Excitation Contribution (+/-): 0.4215 % / 2.1110 % ||T1||/||T2|| : 6.2038 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 | | 0.928065 | | 5 1 | 3 2 | 31 | | 0.272537 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.047297 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.047297 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.041156 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.041156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031828 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= 0.218471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175092 4.764499 2 0.221076 6.015781 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= 0.221076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175083 4.764245 2 0.221059 6.015324 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.136688239463751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1698 % / 0.4978 % ||T1||/||T2|| : 12.1971 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 | | 0.686126 | | 7 3 | 1 1 | 73 | | 0.686126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003569 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003475 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003569 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003475 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003645 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004589 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003313 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003373 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003645 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004589 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003313 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003373 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010638 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005184 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008030 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004694 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003741 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004231 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003308 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004832 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004015 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003308 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004015 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004832 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003513 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008030 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009272 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004811 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004694 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006948 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005509 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003905 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003362 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004523 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010638 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005184 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003741 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004231 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005100 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004367 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006801 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003770 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003929 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006801 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003929 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010434 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003848 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003769 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005499 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010434 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003769 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005499 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005152 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003763 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004161 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004143 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004512 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010353 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003923 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005052 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004254 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003529 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005293 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010823 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003481 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010750 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007117 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010750 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007117 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006813 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003917 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003585 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004143 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005100 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004367 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010434 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003769 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003929 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004143 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004512 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006801 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003770 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003929 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005499 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010434 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003848 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003769 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005499 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005152 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003763 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004161 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006801 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010750 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007117 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004254 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005052 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006813 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003917 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003585 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003529 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005293 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010823 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003481 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010750 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007117 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010353 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003923 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003308 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003308 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003513 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009272 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004811 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004523 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006948 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005509 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003905 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 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 : 6.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.1130 % / 0.6016 % ||T1||/||T2|| : 11.7869 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 | | 0.689733 | | 7 3 | 1 1 | 73 | | -0.689733 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003545 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003487 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003545 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003487 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003597 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004538 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003386 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003597 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004538 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003386 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010197 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004792 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007200 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012681 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007071 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006191 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004364 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009645 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007062 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004025 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005087 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004165 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003843 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004131 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004641 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004641 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005309 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007200 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004325 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012681 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004445 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007071 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009645 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007062 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005087 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004165 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003843 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004131 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006191 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010197 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004792 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004364 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004025 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004915 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006477 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003750 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010551 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003876 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004013 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005532 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004031 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004618 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003872 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004186 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004523 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004348 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010591 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003902 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004914 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004174 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004151 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003549 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005502 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004602 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003693 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011146 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003477 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010595 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007040 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003460 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004131 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004915 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004031 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004523 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004348 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006477 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003750 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010551 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003876 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004013 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005532 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004618 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003872 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004186 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003460 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004174 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004151 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004914 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004602 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003549 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005502 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003693 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011146 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003477 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010595 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007040 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010591 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003902 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004131 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004991 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005603 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003654 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006466 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005770 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004607 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006271 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004345 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004991 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005603 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003654 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005309 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006466 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004325 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004445 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005770 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004607 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006271 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003381 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175278 4.769566 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175278 4.769548 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.182469668773749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3333 % Double Excitation Contribution (+/-): 0.1696 % / 0.4971 % ||T1||/||T2|| : 12.2058 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 | | 0.686112 | | 7 3 | 1 1 | 73 | | 0.686112 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003568 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003476 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003568 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003476 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003644 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004588 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003644 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004588 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010617 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005175 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008010 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004684 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003733 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004226 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003306 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004823 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004001 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003306 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004001 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004823 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003518 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008010 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009275 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004816 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004684 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006932 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005501 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003900 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003358 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004528 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010617 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005175 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003733 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004226 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005097 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004367 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006796 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003769 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003930 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006796 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003930 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010426 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003846 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003768 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005498 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010426 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003768 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005498 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005146 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003759 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004159 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004137 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004505 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010339 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003919 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005051 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004254 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003520 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005286 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010812 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003477 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010744 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007116 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010744 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007116 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006805 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003915 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003582 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004141 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005097 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004367 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010426 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003768 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003930 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004137 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004505 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006796 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003769 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003930 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005498 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010426 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003846 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003768 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005498 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005146 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003759 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004159 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006796 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010744 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007116 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004254 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005051 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006805 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003915 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003582 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003520 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005286 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010812 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003477 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010744 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007116 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010339 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003919 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004141 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003306 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003306 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003518 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009275 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004816 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004528 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006932 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005501 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003900 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 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= 0.747656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2661645571 7.2427060266 2 0.5770585366 15.7025615506 3 0.6907630370 18.7966183975 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091582764948186 @@ 6 2 -108.780688785475931 @@ 6 3 -108.666984285069915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4652 % Double Excitation Contribution : 7.5348 % ||T1||/||T2|| : 3.5031 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 | | 0.945580 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056664 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159676 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099666 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3112 % Double Excitation Contribution : 6.6888 % ||T1||/||T2|| : 3.7350 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 | | 0.931738 | | 5 2 | 3 1 | 35 | | 0.220942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.088560 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061793 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.063233 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8121 % Double Excitation Contribution : 67.1879 % ||T1||/||T2|| : 0.6988 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 | | 0.166551 | | 5 2 | 1 1 | 33 | | -0.144643 | | 6 1 | 1 1 | 1 | | 0.478012 | | 6 1 | 1 2 | 17 | | -0.125025 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.591175 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.195332 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.446100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.114564 Printed all double excitations greater than 0.163936 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= 0.690763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266520 7.252371 2 0.577861 15.724387 3 0.692842 18.853192 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= 0.692842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266508 7.252052 2 0.577835 15.723679 3 0.692771 18.851252 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.664976524495145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5092 % Double Excitation Contribution : 7.4908 % ||T1||/||T2|| : 3.5142 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 | | 0.945796 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056511 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159128 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099275 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3573 % Double Excitation Contribution : 6.6427 % ||T1||/||T2|| : 3.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.931956 | | 5 2 | 3 1 | 35 | | 0.221138 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.087650 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061724 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.063095 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193243 Printed all double excitations greater than 0.051547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2688 % Double Excitation Contribution : 66.7312 % ||T1||/||T2|| : 0.7061 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 | | 0.168419 | | 5 2 | 1 1 | 33 | | -0.144511 | | 6 1 | 1 1 | 1 | | 0.480636 | | 6 1 | 1 2 | 17 | | -0.124171 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.589185 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.194121 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.444503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.115358 Printed all double excitations greater than 0.163378 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= 0.577835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267186 7.270501 2 0.579318 15.764037 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= 0.579318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267178 7.270292 2 0.579301 15.763585 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.778446219896296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5932 % Double Excitation Contribution : 7.4068 % ||T1||/||T2|| : 3.5357 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 | | 0.946209 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056232 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.158068 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098522 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4423 % Double Excitation Contribution : 6.5577 % ||T1||/||T2|| : 3.7748 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 | | 0.932349 | | 5 2 | 3 1 | 35 | | 0.221541 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085982 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061543 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.062835 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193331 Printed all double excitations greater than 0.051216 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268793 7.314233 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268786 7.314050 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.088960905652129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7810 % Double Excitation Contribution : 7.2190 % ||T1||/||T2|| : 3.5850 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 | | 0.947131 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055571 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155692 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096827 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053736 ******************************************************************************* -------------------------- 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= 0.721657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2220252267 6.0416137489 2 0.5563016267 15.1377373009 3 0.6492073195 17.6658298029 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.135722095327267 @@ 6 2 -108.801445695354019 @@ 6 3 -108.708540002557555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.2987 % / 1.3305 % ||T1||/||T2|| : 7.7703 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 | | 0.972502 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033025 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058384 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030452 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2134 % Double Excitation Contribution (+/-): 0.2874 % / 1.4992 % ||T1||/||T2|| : 7.4143 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 | | 0.914179 | | 5 2 | 3 1 | 35 | | 0.330355 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.048008 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5271 % Double Excitation Contribution (+/-): 15.1941 % / 69.2788 % ||T1||/||T2|| : 0.4287 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 | | 0.221929 | | 5 2 | 1 1 | 33 | | 0.087136 | | 6 1 | 1 1 | 1 | | -0.281883 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.511352 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.367400 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.579962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.078809 Printed all double excitations greater than 0.183818 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= 0.649207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222495 6.054389 2 0.557227 15.162917 3 0.652143 17.745711 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= 0.652143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222482 6.054038 2 0.557198 15.162127 3 0.652028 17.742591 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= 0.652028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222482 6.054051 2 0.557199 15.162158 3 0.652032 17.742701 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.705715053679086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3800 % Double Excitation Contribution (+/-): 0.2970 % / 1.3230 % ||T1||/||T2|| : 7.7928 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 | | 0.972526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032997 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058158 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030326 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2335 % Double Excitation Contribution (+/-): 0.2851 % / 1.4814 % ||T1||/||T2|| : 7.4571 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 | | 0.914003 | | 5 2 | 3 1 | 35 | | 0.330910 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.047247 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0306 % Double Excitation Contribution (+/-): 14.9377 % / 69.0317 % ||T1||/||T2|| : 0.4369 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 | | 0.226476 | | 5 2 | 1 1 | 33 | | 0.082743 | | 6 1 | 1 1 | 1 | | -0.287900 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.508401 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.364080 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.580321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.080077 Printed all double excitations greater than 0.183270 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= 0.557199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223049 6.069481 2 0.558306 15.192286 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= 0.558306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223045 6.069367 2 0.558296 15.192018 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.799450903138791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.2949 % / 1.3137 % ||T1||/||T2|| : 7.8207 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 | | 0.972549 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032965 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057854 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030167 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2573 % Double Excitation Contribution (+/-): 0.2824 % / 1.4602 % ||T1||/||T2|| : 7.5089 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 | | 0.913766 | | 5 2 | 3 1 | 35 | | 0.331574 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.046391 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026402 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224783 6.116655 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224778 6.116520 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.132969351814580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4270 % Double Excitation Contribution (+/-): 0.2884 % / 1.2846 % ||T1||/||T2|| : 7.9103 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032810 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056922 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025084 ******************************************************************************* -------------------------- 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= 0.747656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2661645571 7.2427060266 2 0.5770585366 15.7025615506 3 0.6907630370 18.7966183975 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091582764948186 @@ 7 2 -108.780688785475931 @@ 7 3 -108.666984285069901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4652 % Double Excitation Contribution : 7.5348 % ||T1||/||T2|| : 3.5031 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 | | 0.945580 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056664 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099666 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159676 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3112 % Double Excitation Contribution : 6.6888 % ||T1||/||T2|| : 3.7350 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 | | 0.931738 | | 5 3 | 3 1 | 43 | | 0.220942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061793 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.088560 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.063233 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8121 % Double Excitation Contribution : 67.1879 % ||T1||/||T2|| : 0.6988 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 | | 0.166551 | | 5 3 | 1 1 | 41 | | -0.144643 | | 7 1 | 1 1 | 1 | | 0.478012 | | 7 1 | 1 2 | 17 | | -0.125025 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.195332 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.591175 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.446100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.114564 Printed all double excitations greater than 0.163936 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= 0.690763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266520 7.252371 2 0.577861 15.724387 3 0.692842 18.853192 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= 0.692842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266508 7.252052 2 0.577835 15.723679 3 0.692771 18.851252 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.664976524495131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5092 % Double Excitation Contribution : 7.4908 % ||T1||/||T2|| : 3.5142 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 | | 0.945796 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056511 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099275 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159128 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3573 % Double Excitation Contribution : 6.6427 % ||T1||/||T2|| : 3.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.931956 | | 5 3 | 3 1 | 43 | | 0.221138 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061724 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.087650 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.063095 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193243 Printed all double excitations greater than 0.051547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2688 % Double Excitation Contribution : 66.7312 % ||T1||/||T2|| : 0.7061 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 | | 0.168419 | | 5 3 | 1 1 | 41 | | -0.144511 | | 7 1 | 1 1 | 1 | | 0.480636 | | 7 1 | 1 2 | 17 | | -0.124171 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.194121 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.589185 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.444503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.115358 Printed all double excitations greater than 0.163378 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= 0.577835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267186 7.270501 2 0.579318 15.764037 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= 0.579318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267178 7.270292 2 0.579301 15.763585 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.778446219896296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5932 % Double Excitation Contribution : 7.4068 % ||T1||/||T2|| : 3.5357 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 | | 0.946209 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056232 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098522 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.158068 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4423 % Double Excitation Contribution : 6.5577 % ||T1||/||T2|| : 3.7748 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 | | 0.932349 | | 5 3 | 3 1 | 43 | | 0.221541 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061543 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085982 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.062835 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193331 Printed all double excitations greater than 0.051216 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268793 7.314233 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268786 7.314050 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.088960905652129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7810 % Double Excitation Contribution : 7.2190 % ||T1||/||T2|| : 3.5850 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 | | 0.947131 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055571 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096827 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155692 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053736 ******************************************************************************* -------------------------- 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= 0.721657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2220252267 6.0416137489 2 0.5563016267 15.1377373009 3 0.6492073195 17.6658298029 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.135722095327267 @@ 7 2 -108.801445695354019 @@ 7 3 -108.708540002557541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.2987 % / 1.3305 % ||T1||/||T2|| : 7.7703 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 | | 0.972502 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030452 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058384 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033025 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2134 % Double Excitation Contribution (+/-): 0.2874 % / 1.4992 % ||T1||/||T2|| : 7.4143 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 | | 0.914179 | | 5 3 | 3 1 | 43 | | 0.330355 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.048008 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5271 % Double Excitation Contribution (+/-): 15.1941 % / 69.2788 % ||T1||/||T2|| : 0.4287 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 | | 0.221929 | | 5 3 | 1 1 | 41 | | 0.087136 | | 7 1 | 1 1 | 1 | | -0.281883 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.367400 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.511352 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.579962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.078809 Printed all double excitations greater than 0.183818 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= 0.649207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222495 6.054389 2 0.557227 15.162917 3 0.652143 17.745711 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= 0.652143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222482 6.054038 2 0.557198 15.162127 3 0.652028 17.742591 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= 0.652028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222482 6.054051 2 0.557199 15.162158 3 0.652032 17.742701 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.705715053679072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3800 % Double Excitation Contribution (+/-): 0.2970 % / 1.3230 % ||T1||/||T2|| : 7.7928 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 | | 0.972526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030326 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058158 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032997 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2335 % Double Excitation Contribution (+/-): 0.2851 % / 1.4814 % ||T1||/||T2|| : 7.4571 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 | | 0.914003 | | 5 3 | 3 1 | 43 | | 0.330910 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.047247 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0306 % Double Excitation Contribution (+/-): 14.9377 % / 69.0317 % ||T1||/||T2|| : 0.4369 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 | | 0.226476 | | 5 3 | 1 1 | 41 | | 0.082743 | | 7 1 | 1 1 | 1 | | -0.287900 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.364080 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.508401 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.580321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.080077 Printed all double excitations greater than 0.183270 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= 0.557199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223049 6.069481 2 0.558306 15.192286 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= 0.558306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223045 6.069367 2 0.558296 15.192018 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.799450903138791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.2949 % / 1.3137 % ||T1||/||T2|| : 7.8207 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 | | 0.972549 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030167 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057854 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032965 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2573 % Double Excitation Contribution (+/-): 0.2824 % / 1.4602 % ||T1||/||T2|| : 7.5089 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 | | 0.913766 | | 5 3 | 3 1 | 43 | | 0.331574 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.046391 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026402 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224783 6.116655 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224778 6.116520 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.132969351814580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4270 % Double Excitation Contribution (+/-): 0.2884 % / 1.2846 % ||T1||/||T2|| : 7.9103 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029665 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056922 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025084 ******************************************************************************* -------------------------- 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= 0.768674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2532653724 6.8917013555 2 0.2706888712 7.3658188767 3 0.7475875671 20.3428925190 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104481949657867 @@ 8 2 -109.087058450816215 @@ 8 3 -108.610159754955959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2311 % Double Excitation Contribution : 2.7689 % ||T1||/||T2|| : 5.9258 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 | | 0.686226 | | 7 2 | 1 1 | 17 | | -0.686226 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008552 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008552 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006808 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006808 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011055 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007512 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021473 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013450 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012087 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011204 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007189 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009528 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008004 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015122 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020855 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013528 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011204 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008890 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012489 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008731 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011727 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007938 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021473 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013450 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012087 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011204 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007189 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012489 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008731 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009528 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008004 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011727 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007938 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011055 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007512 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015122 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020855 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013528 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011204 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008890 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006783 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009674 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020716 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007828 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007721 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013304 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007721 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010773 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020716 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007828 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010773 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008810 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008100 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008710 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013304 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008362 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008362 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009165 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009165 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021645 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021645 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014226 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014226 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008827 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006783 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009674 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013304 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007721 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013304 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007721 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020716 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007828 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010773 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020716 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007828 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010773 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008810 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008100 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008710 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021645 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009165 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008362 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008362 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009165 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021645 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014226 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014226 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008827 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011055 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011204 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007640 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009831 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009067 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014842 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.009001 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007389 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007512 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011204 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006854 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009769 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012489 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009458 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008069 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008731 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017236 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012642 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.006673 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011055 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011204 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017236 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.009001 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012642 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009067 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007512 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011204 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007640 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006854 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009769 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012489 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009458 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008069 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008731 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009831 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014842 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007389 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.006673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7390 % Double Excitation Contribution : 4.2610 % ||T1||/||T2|| : 4.7401 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 | | 0.682794 | | 7 2 | 1 1 | 17 | | 0.682794 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064716 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054353 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064716 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4650 % Double Excitation Contribution : 13.5350 % ||T1||/||T2|| : 2.5275 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 | | 0.645417 | | 7 2 | 2 1 | 18 | | 0.645440 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.092099 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.092101 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.082732 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.082734 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.116131 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088486 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088483 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.116129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.185973 Printed all double excitations greater than 0.073580 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= 0.747588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253599 6.900778 2 0.271038 7.375325 3 0.747895 20.351263 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= 0.747895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253594 6.900653 2 0.271033 7.375194 3 0.747891 20.351152 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.609856211518789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2297 % Double Excitation Contribution : 2.7703 % ||T1||/||T2|| : 5.9243 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 | | 0.686209 | | 7 2 | 1 1 | 17 | | -0.686209 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008559 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008559 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006813 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006813 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011053 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007509 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021498 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013495 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012116 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011203 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007212 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009528 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008006 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015143 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020891 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013552 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011203 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008909 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012487 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008731 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011727 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007940 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021498 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013495 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012116 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011203 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007212 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012487 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008731 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009528 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008006 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011727 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007940 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011053 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007509 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015143 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020891 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013552 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011203 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008909 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006784 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009673 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008821 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020711 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007828 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007723 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013300 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007723 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010773 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020711 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007828 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010773 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008806 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008094 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008711 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013300 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008362 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008362 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009167 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009167 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021641 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021641 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014227 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014227 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008824 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006784 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009673 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008821 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013300 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007723 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013300 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007723 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020711 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007828 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010773 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020711 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007828 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010773 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008806 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008094 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008711 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021641 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009167 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008362 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008362 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009167 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021641 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014227 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014227 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008824 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011053 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011203 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007661 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009874 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009064 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014831 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008998 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007387 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007509 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011203 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006838 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009746 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012487 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009448 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008065 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008731 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017270 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012631 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.006671 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011053 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011203 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017270 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008998 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012631 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009064 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007509 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011203 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007661 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006838 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009746 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012487 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009448 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008065 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008731 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009874 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014831 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007387 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.006671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.006658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7419 % Double Excitation Contribution : 4.2581 % ||T1||/||T2|| : 4.7418 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 | | 0.682785 | | 7 2 | 1 1 | 17 | | 0.682785 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064562 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054293 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064562 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5275 % Double Excitation Contribution : 13.4725 % ||T1||/||T2|| : 2.5343 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 | | 0.645638 | | 7 2 | 2 1 | 18 | | 0.645658 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.091951 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.091953 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.082330 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.082332 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.115795 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088270 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088267 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.115792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.186040 Printed all double excitations greater than 0.073410 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= 0.271033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259440 7.059711 2 0.277142 7.541425 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= 0.277142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259384 7.058187 2 0.277080 7.539729 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.080667386634730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2103 % Double Excitation Contribution : 2.7897 % ||T1||/||T2|| : 5.9031 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 | | 0.685803 | | 7 2 | 1 1 | 17 | | -0.685803 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008600 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008600 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006853 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006853 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010998 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007430 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022116 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014134 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012621 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011166 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007500 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009560 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008046 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015598 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021368 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013970 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011166 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009145 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012416 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008708 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011813 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008004 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022116 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014134 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012621 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011166 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007500 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012416 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008708 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009560 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008046 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011813 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008004 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010998 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007430 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015598 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021368 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013970 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011166 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009145 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006780 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009640 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008824 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020595 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007822 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007734 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013168 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007734 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010761 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020595 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007822 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010761 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008721 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007946 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008675 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013168 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008356 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008356 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009186 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009186 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021520 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021520 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014212 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014212 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008785 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006780 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009640 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008824 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013168 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007734 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013168 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007734 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020595 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007822 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010761 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020595 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007822 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010761 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008721 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007946 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008675 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021520 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009186 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008356 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008356 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009186 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021520 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014212 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014212 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008785 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010998 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011166 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007937 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010587 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009008 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014702 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008965 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007387 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007430 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011166 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009253 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012416 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009222 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007975 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008708 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017821 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012448 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010998 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011166 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017821 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008965 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012448 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009008 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007430 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011166 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007937 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009253 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012416 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009222 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007975 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008708 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010587 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014702 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.006681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8004 % Double Excitation Contribution : 4.1996 % ||T1||/||T2|| : 4.7762 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 | | 0.682670 | | 7 2 | 1 1 | 17 | | 0.682670 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061743 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.053288 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061743 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.053288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040986 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259551 7.062729 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259549 7.062688 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.098198321185279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2101 % Double Excitation Contribution : 2.7899 % ||T1||/||T2|| : 5.9029 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 | | 0.685798 | | 7 2 | 1 1 | 17 | | -0.685798 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008601 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008601 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006855 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006855 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010997 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007429 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022125 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014144 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012630 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011166 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007506 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009559 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008046 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015603 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021376 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013977 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011166 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009150 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012415 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008707 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011814 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008004 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022125 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014144 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012630 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011166 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007506 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012415 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008707 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009559 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008046 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011814 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008004 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010997 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007429 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015603 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021376 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013977 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011166 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009150 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006780 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009639 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008825 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020592 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007822 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007734 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013166 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007734 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010761 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020592 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007822 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010761 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008719 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007944 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008674 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013166 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008355 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008355 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009185 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009185 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021518 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021518 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014212 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014212 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008784 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006780 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009639 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008825 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013166 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007734 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013166 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007734 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020592 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007822 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010761 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020592 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007822 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010761 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008719 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007944 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008674 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021518 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009185 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008355 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008355 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009185 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021518 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014212 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014212 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008784 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010997 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011166 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007943 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010597 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009006 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014697 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008964 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007386 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007429 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011166 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009247 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012415 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009219 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007973 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008707 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017829 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012443 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010997 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011166 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017829 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008964 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012443 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009006 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007429 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011166 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007943 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009247 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012415 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009219 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007973 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008707 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010597 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014697 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006681 ******************************************************************************* -------------------------- 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= 0.764750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2160771346 5.8797579292 2 0.2451083535 6.6697375797 3 0.6826113146 18.5747987481 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.141670187435494 @@ 8 2 -109.112638968574942 @@ 8 3 -108.675136007443044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2784 % Double Excitation Contribution (+/-): 0.1160 % / 0.6056 % ||T1||/||T2|| : 11.7296 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 | | 0.690094 | | 7 2 | 1 1 | 17 | | 0.690094 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003515 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003459 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003515 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003459 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004528 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004528 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003585 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003585 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005762 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006164 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004531 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005817 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004193 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011420 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008245 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007079 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004071 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005762 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006164 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004531 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005817 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004193 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005632 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011420 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004447 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008245 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004617 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007079 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004071 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004933 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010659 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004020 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003822 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004611 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004450 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003760 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005547 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004032 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003893 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004668 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003946 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004198 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006580 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010784 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003955 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004901 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004166 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004172 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004610 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003474 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003805 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005640 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003970 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011315 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003519 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004658 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010710 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007062 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004155 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004933 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003760 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006580 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003822 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004032 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003893 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010659 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004020 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005547 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004668 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003946 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004198 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004611 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004450 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010710 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004166 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004901 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004610 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004172 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003805 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005640 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003970 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011315 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003519 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003474 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004658 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007062 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010784 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003955 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004155 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005035 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005653 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004407 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007100 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004347 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003657 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003710 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005784 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004575 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006331 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004761 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004088 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004358 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005661 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005760 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003593 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005035 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005653 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004617 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005784 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005661 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005760 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004347 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003593 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003710 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004575 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006331 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004761 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004088 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004358 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005632 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004447 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004407 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007100 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7607 % Double Excitation Contribution (+/-): 0.1416 % / 1.0977 % ||T1||/||T2|| : 8.9271 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 | | -0.691147 | | 7 2 | 1 1 | 17 | | 0.691147 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033340 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027656 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033340 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9391 % Double Excitation Contribution (+/-): 0.7879 % / 96.2730 % ||T1||/||T2|| : 0.1740 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 | | -0.077572 | | 6 3 | 2 1 | 34 | | -0.038525 | | 7 2 | 2 1 | 18 | | -0.038525 | | 8 1 | 1 2 | 9 | | 0.130894 | | 8 1 | 2 2 | 10 | | 0.048981 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.668222 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.668222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.034287 Printed all double excitations greater than 0.197039 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= 0.682611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217025 5.905560 2 0.246270 6.701360 3 0.685633 18.657036 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= 0.685633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216994 5.904709 2 0.246234 6.700377 3 0.685526 18.654101 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= 0.685526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216995 5.904740 2 0.246236 6.700412 3 0.685529 18.654201 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.672218013136501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2795 % Double Excitation Contribution (+/-): 0.1154 % / 0.6051 % ||T1||/||T2|| : 11.7383 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 | | 0.690024 | | 7 2 | 1 1 | 17 | | 0.690024 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003520 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003464 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003520 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003464 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004530 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004530 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003587 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003587 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005801 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006215 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004562 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005808 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004193 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011424 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008278 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007104 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004088 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005801 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006215 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004562 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005808 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004193 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005579 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011424 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004422 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008278 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004586 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007104 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004088 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004931 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004446 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010639 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004019 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003822 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004594 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004429 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003759 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005544 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004034 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003890 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004660 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003934 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004196 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006564 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010753 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003947 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004904 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004168 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004169 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004609 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003472 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003755 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005615 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003914 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011287 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003512 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004649 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010688 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007058 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004151 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004931 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004446 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003759 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006564 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003822 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004034 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003890 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010639 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004019 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005544 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004660 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003934 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004196 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004594 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004429 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010688 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004168 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004904 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004609 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004169 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003755 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005615 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003914 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011287 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003512 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003472 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004649 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007058 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010753 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003947 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004151 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005028 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005644 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004454 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007074 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004338 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003652 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003701 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005781 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004534 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006320 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004744 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004078 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004356 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005578 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005805 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003577 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005028 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005644 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004586 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005781 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005578 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005805 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004338 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003577 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003701 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004534 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006320 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004744 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004078 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004356 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005579 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004422 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004454 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007074 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7677 % Double Excitation Contribution (+/-): 0.1411 % / 1.0912 % ||T1||/||T2|| : 8.9525 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 | | -0.691103 | | 7 2 | 1 1 | 17 | | 0.691103 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032986 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027527 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032986 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0063 % Double Excitation Contribution (+/-): 0.7816 % / 96.2120 % ||T1||/||T2|| : 0.1761 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 | | -0.078745 | | 6 3 | 2 1 | 34 | | -0.039863 | | 7 2 | 2 1 | 18 | | -0.039863 | | 8 1 | 1 2 | 9 | | 0.131886 | | 8 1 | 2 2 | 10 | | 0.049082 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.667924 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.667924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.034678 Printed all double excitations greater than 0.196971 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= 0.246236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220880 6.010462 2 0.251042 6.831211 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= 0.251042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220849 6.009596 2 0.251005 6.830201 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.106742044157855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2850 % Double Excitation Contribution (+/-): 0.1131 % / 0.6018 % ||T1||/||T2|| : 11.7841 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 | | 0.689746 | | 7 2 | 1 1 | 17 | | 0.689746 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003544 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003486 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003544 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003486 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004537 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004537 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003386 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003386 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003596 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003596 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005952 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006384 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004672 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005774 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004186 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011437 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008383 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007184 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004146 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005952 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006384 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004672 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005774 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004186 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005324 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011437 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004329 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008383 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004452 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007184 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004146 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004916 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010556 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004013 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003823 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004528 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004352 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003750 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005532 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004032 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003876 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004620 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003875 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004187 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006481 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010599 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003905 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004914 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004174 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004152 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004603 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003461 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003559 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005508 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003703 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011153 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003479 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004609 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010600 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007041 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004132 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004916 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003750 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006481 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003823 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004032 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003876 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010556 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004013 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005532 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004620 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003875 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004187 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004528 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004352 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010600 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004174 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004914 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004603 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004152 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003559 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005508 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003703 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011153 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003479 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003461 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004609 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007041 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010599 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003905 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004132 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004993 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005605 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004616 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006967 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004298 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003633 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003657 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005771 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004372 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006273 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004646 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004028 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004345 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005243 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005955 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003514 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004993 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005605 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004452 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005771 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005243 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005955 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004298 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003514 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003657 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004372 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006273 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004646 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004028 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004345 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005324 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004329 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004616 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006967 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7981 % Double Excitation Contribution (+/-): 0.1385 % / 1.0635 % ||T1||/||T2|| : 9.0665 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 | | -0.690934 | | 7 2 | 1 1 | 17 | | 0.690934 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031520 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027019 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031520 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021926 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221060 6.015343 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221058 6.015306 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.136688883118140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2853 % Double Excitation Contribution (+/-): 0.1130 % / 0.6016 % ||T1||/||T2|| : 11.7867 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 | | 0.689737 | | 7 2 | 1 1 | 17 | | 0.689737 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003545 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003487 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003545 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003487 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004538 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004538 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003386 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003386 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003597 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003597 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005958 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006390 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004676 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005772 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004185 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011437 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008387 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007187 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004149 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005958 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006390 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004676 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005772 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004185 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005309 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011437 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004327 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008387 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004445 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007187 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004149 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004915 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010552 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004013 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003824 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004524 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004349 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003750 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005532 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004030 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003876 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004618 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003873 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004186 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006478 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010593 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003903 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004915 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004175 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004150 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004602 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003460 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003552 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005504 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003695 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011148 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003477 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004608 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010597 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007040 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004131 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004915 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003750 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006478 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003824 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004030 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003876 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010552 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004013 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005532 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004618 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003873 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004186 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004524 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004349 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010597 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004175 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004915 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004602 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004150 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003552 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005504 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003695 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011148 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003477 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003460 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004608 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007040 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010593 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003903 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004131 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004990 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005603 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004622 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006961 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004295 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003631 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003655 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004366 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006272 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004641 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004026 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004345 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005228 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005960 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003510 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004990 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005603 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004445 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005228 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005960 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004295 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003510 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003655 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004366 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006272 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004641 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004026 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004345 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005309 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004327 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004622 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006961 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003382 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8987249144 Total MP2 energy: -109.3542746107 Total CC2 energy: -109.3687614519 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5588417 | 15.20685 | 122651.564 | 93.67 | | ^1Ag | 2 | 0.6658507 | 18.11872 | 146137.333 | 96.32 | | ^1Ag | 3 | 0.6672158 | 18.15587 | 146436.947 | 94.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5293837 | 14.40526 | 116186.296 | 97.91 | | ^3Ag | 2 | 0.6448658 | 17.54769 | 141531.693 | 98.85 | | ^3Ag | 3 | 0.6603121 | 17.96801 | 144921.762 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4823547 | 13.12554 | 105864.629 | 89.10 | | ^1B3u | 2 | 0.5919028 | 16.10649 | 129907.645 | 96.56 | | ^1B3u | 3 | 0.6293500 | 17.12548 | 138126.358 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3972296 | 10.80917 | 87181.825 | 97.75 | | ^3B3u | 2 | 0.5725925 | 15.58103 | 125669.525 | 98.92 | | ^3B3u | 3 | 0.6253408 | 17.01639 | 137246.433 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4823547 | 13.12554 | 105864.629 | 89.10 | | ^1B2u | 2 | 0.5919028 | 16.10649 | 129907.645 | 96.56 | | ^1B2u | 3 | 0.6293500 | 17.12548 | 138126.358 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3972296 | 10.80917 | 87181.825 | 97.75 | | ^3B2u | 2 | 0.5725925 | 15.58103 | 125669.525 | 98.92 | | ^3B2u | 3 | 0.6253408 | 17.01639 | 137246.433 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6658506 | 18.11872 | 146137.324 | 95.62 | | ^1B1g | 2 | 0.6714651 | 18.27150 | 147369.557 | 95.98 | | ^1B1g | 3 | 0.9607449 | 26.14320 | 210859.128 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6603131 | 17.96803 | 144921.983 | 98.85 | | ^3B1g | 2 | 0.6716626 | 18.27687 | 147412.909 | 98.70 | | ^3B1g | 3 | 0.9579171 | 26.06625 | 210238.491 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3135809 | 8.53297 | 68823.042 | 97.46 | | ^1B1u | 2 | 0.4784298 | 13.01874 | 105003.213 | 96.91 | | ^1B1u | 3 | 0.5674095 | 15.44000 | 124531.991 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2101183 | 5.71761 | 46115.629 | 99.44 | | ^3B1u | 2 | 0.2518425 | 6.85298 | 55273.048 | 99.41 | | ^3B1u | 3 | 0.5430426 | 14.77694 | 119184.067 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2774623 | 7.55013 | 60895.941 | 94.61 | | ^1B2g | 2 | 0.6167332 | 16.78217 | 135357.300 | 96.43 | | ^1B2g | 3 | 0.7402743 | 20.14389 | 162471.422 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2375505 | 6.46408 | 52136.316 | 98.59 | | ^3B2g | 2 | 0.5943042 | 16.17184 | 130434.685 | 99.00 | | ^3B2g | 3 | 0.7314265 | 19.90313 | 160529.563 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2774623 | 7.55013 | 60895.941 | 94.61 | | ^1B3g | 2 | 0.6167332 | 16.78217 | 135357.300 | 96.43 | | ^1B3g | 3 | 0.7402743 | 20.14389 | 162471.422 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2375505 | 6.46408 | 52136.316 | 98.59 | | ^3B3g | 2 | 0.5943042 | 16.17184 | 130434.685 | 99.00 | | ^3B3g | 3 | 0.7314265 | 19.90313 | 160529.563 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2899441 | 7.88978 | 63635.365 | 97.86 | | ^1Au | 2 | 0.3135809 | 8.53297 | 68823.050 | 97.46 | | ^1Au | 3 | 0.7917021 | 21.54331 | 173758.515 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2518419 | 6.85297 | 55272.915 | 99.41 | | ^3Au | 2 | 0.2883917 | 7.84754 | 63294.660 | 99.22 | | ^3Au | 3 | 0.7860895 | 21.39058 | 172526.705 | 98.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8099198007 2 ^1Ag -108.7029107645 3 ^1Ag -108.7015456232 1 ^3Ag -108.8393777315 2 ^3Ag -108.7238956021 3 ^3Ag -108.7084493149 1 ^1B3u -108.8864067065 2 ^1B3u -108.7768586658 3 ^1B3u -108.7394114506 1 ^3B3u -108.9715318244 2 ^3B3u -108.7961689592 3 ^3B3u -108.7434206857 1 ^1B2u -108.8864067065 2 ^1B2u -108.7768586658 3 ^1B2u -108.7394114506 1 ^3B2u -108.9715318244 2 ^3B2u -108.7961689592 3 ^3B2u -108.7434206857 1 ^1B1g -108.7029108045 2 ^1B1g -108.6972963369 3 ^1B1g -108.4080165663 1 ^3B1g -108.7084483064 2 ^3B1g -108.6970988132 3 ^3B1g -108.4108443955 1 ^1B1u -109.0551805978 2 ^1B1u -108.8903316049 3 ^1B1u -108.8013519448 1 ^3B1u -109.1586431848 2 ^3B1u -109.1169189137 3 ^3B1u -108.8257188800 1 ^1B2g -109.0912991261 2 ^1B2g -108.7520282080 3 ^1B2g -108.6284871780 1 ^3B2g -109.1312109168 2 ^3B2g -108.7744572950 3 ^3B2g -108.6373349362 1 ^1B3g -109.0912991261 2 ^1B3g -108.7520282080 3 ^1B3g -108.6284871780 1 ^3B3g -109.1312109168 2 ^3B3g -108.7744572950 3 ^3B3g -108.6373349362 1 ^1Au -109.0788173917 2 ^1Au -109.0551805621 3 ^1Au -108.5770593991 1 ^3Au -109.1169195164 2 ^3Au -109.0803697602 3 ^3Au -108.5826719385 Total SCF energy: -108.8987249144 Total RSTAR energy: -109.3687614519 Total CCSD energy: -109.3272306187 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5368893 | 14.60950 | 117833.572 | 5.95 | | ^1Ag | 2 | 0.5704030 | 15.52145 | 125188.978 | 91.45 | | ^1Ag | 3 | 0.6261059 | 17.03721 | 137414.355 | 82.24 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5374169 | 14.62386 | 117949.383 | 2.04 | | ^3Ag | 2 | 0.5387656 | 14.66056 | 118245.386 | 98.37 | | ^3Ag | 3 | 0.6257659 | 17.02796 | 137339.734 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4611342 | 12.54810 | 101207.254 | 75.70 | | ^1B3u | 2 | 0.5743962 | 15.63012 | 126065.392 | 95.66 | | ^1B3u | 3 | 0.6343988 | 17.26287 | 139234.452 | 86.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3894567 | 10.59766 | 85475.861 | 97.25 | | ^3B3u | 2 | 0.5553640 | 15.11222 | 121888.304 | 98.69 | | ^3B3u | 3 | 0.5729498 | 15.59076 | 125747.955 | 28.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4611342 | 12.54810 | 101207.254 | 75.70 | | ^1B2u | 2 | 0.5743962 | 15.63012 | 126065.392 | 95.66 | | ^1B2u | 3 | 0.6343988 | 17.26287 | 139234.452 | 86.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3894567 | 10.59766 | 85475.861 | 97.25 | | ^3B2u | 2 | 0.5553640 | 15.11222 | 121888.304 | 98.69 | | ^3B2u | 3 | 0.5729498 | 15.59076 | 125747.955 | 28.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6004772 | 16.33982 | 131789.515 | 0.03 | | ^1B1g | 2 | 0.6261065 | 17.03722 | 137414.486 | 73.99 | | ^1B1g | 3 | 0.6422626 | 17.47685 | 140960.348 | 86.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5374168 | 14.62386 | 117949.362 | 2.04 | | ^3B1g | 2 | 0.5938360 | 16.15910 | 130331.938 | 19.00 | | ^3B1g | 3 | 0.6355087 | 17.29307 | 139478.044 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2846435 | 7.74554 | 62472.034 | 96.05 | | ^1B1u | 2 | 0.4752810 | 12.93305 | 104312.119 | 96.29 | | ^1B1u | 3 | 0.5806487 | 15.80026 | 127437.667 | 94.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1726841 | 4.69897 | 37899.783 | 99.40 | | ^3B1u | 2 | 0.2225122 | 6.05486 | 48835.781 | 99.33 | | ^3B1u | 3 | 0.5494477 | 14.95123 | 120589.835 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2722112 | 7.40724 | 59743.462 | 94.19 | | ^1B2g | 2 | 0.5972405 | 16.25174 | 131079.134 | 95.14 | | ^1B2g | 3 | 0.7476565 | 20.34477 | 164091.623 | 84.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2272649 | 6.18419 | 49878.880 | 98.70 | | ^3B2g | 2 | 0.5732674 | 15.59940 | 125817.639 | 98.77 | | ^3B2g | 3 | 0.7216569 | 19.63728 | 158385.380 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2722112 | 7.40724 | 59743.462 | 94.19 | | ^1B3g | 2 | 0.5972405 | 16.25174 | 131079.134 | 95.14 | | ^1B3g | 3 | 0.7476565 | 20.34477 | 164091.623 | 84.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2272649 | 6.18419 | 49878.880 | 98.70 | | ^3B3g | 2 | 0.5732674 | 15.59940 | 125817.639 | 98.77 | | ^3B3g | 3 | 0.7216569 | 19.63728 | 158385.380 | 98.29 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2653865 | 7.22153 | 58245.606 | 97.22 | | ^1Au | 2 | 0.2846437 | 7.74555 | 62472.080 | 96.05 | | ^1Au | 3 | 0.7686742 | 20.91669 | 168704.482 | 91.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2225117 | 6.05485 | 48835.671 | 99.33 | | ^3Au | 2 | 0.2575267 | 7.00766 | 56520.569 | 98.94 | | ^3Au | 3 | 0.7647505 | 20.80992 | 167843.323 | 97.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7903413535 2 ^1Ag -108.7568276600 3 ^1Ag -108.7011247449 1 ^3Ag -108.7898136799 2 ^3Ag -108.7884649914 3 ^3Ag -108.7014647426 1 ^1B3u -108.8660964347 2 ^1B3u -108.7528344254 3 ^1B3u -108.6928317726 1 ^3B3u -108.9377739360 2 ^3B3u -108.7718666351 3 ^3B3u -108.7542807716 1 ^1B2u -108.8660964347 2 ^1B2u -108.7528344254 3 ^1B2u -108.6928317726 1 ^3B2u -108.9377739360 2 ^3B2u -108.7718666351 3 ^3B2u -108.7542807716 1 ^1B1g -108.7267534009 2 ^1B1g -108.7011241475 3 ^1B1g -108.6849680079 1 ^3B1g -108.7898137791 2 ^3B1g -108.7333946076 3 ^3B1g -108.6917218839 1 ^1B1u -109.0425870872 2 ^1B1u -108.8519496287 3 ^1B1u -108.7465818782 1 ^3B1u -109.1545465007 2 ^3B1u -109.1047184273 3 ^3B1u -108.7777828955 1 ^1B2g -109.0550193727 2 ^1B2g -108.7299901346 3 ^1B2g -108.5795741632 1 ^3B2g -109.0999657180 2 ^3B2g -108.7539632677 3 ^3B2g -108.6055737224 1 ^1B3g -109.0550193727 2 ^1B3g -108.7299901346 3 ^1B3g -108.5795741632 1 ^3B3g -109.0999657180 2 ^3B3g -108.7539632677 3 ^3B3g -108.6055737224 1 ^1Au -109.0618441065 2 ^1Au -109.0425868767 3 ^1Au -108.5585564310 1 ^3Au -109.1047189251 2 ^3Au -109.0697039555 3 ^3Au -108.5624801620 Total SCF energy: -108.8987249144 Total RSTAR energy: -109.3272306187 Total CC3 energy: -109.3577473221 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4524277 | 12.31118 | 99296.394 | 1.99 | | ^1Ag | 2 | 0.5587106 | 15.20329 | 122622.793 | 87.20 | | ^1Ag | 3 | 0.5669951 | 15.42872 | 124441.044 | 3.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4551218 | 12.38450 | 99887.696 | 0.79 | | ^3Ag | 2 | 0.5302420 | 14.42862 | 116374.656 | 97.90 | | ^3Ag | 3 | 0.6031553 | 16.41269 | 132377.276 | 86.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4325332 | 11.76983 | 94930.058 | 52.61 | | ^1B3u | 2 | 0.5557186 | 15.12187 | 121966.134 | 93.53 | | ^1B3u | 3 | 0.5620464 | 15.29406 | 123354.930 | 37.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3836700 | 10.44019 | 84205.842 | 94.74 | | ^3B3u | 2 | 0.4712661 | 12.82380 | 103430.962 | 5.81 | | ^3B3u | 3 | 0.5215717 | 14.19269 | 114471.764 | 21.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4325332 | 11.76983 | 94930.058 | 52.61 | | ^1B2u | 2 | 0.5557186 | 15.12187 | 121966.134 | 93.53 | | ^1B2u | 3 | 0.5620464 | 15.29406 | 123354.930 | 37.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3836700 | 10.44019 | 84205.842 | 94.74 | | ^3B2u | 2 | 0.4712661 | 12.82380 | 103430.962 | 5.81 | | ^3B2u | 3 | 0.5215717 | 14.19269 | 114471.764 | 21.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5194782 | 14.13572 | 114012.277 | 0.03 | | ^1B1g | 2 | 0.5669928 | 15.42866 | 124440.529 | 1.88 | | ^1B1g | 3 | 0.5856380 | 15.93602 | 128532.689 | 17.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4551216 | 12.38449 | 99887.642 | 0.79 | | ^3B1g | 2 | 0.5054383 | 13.75368 | 110930.888 | 3.24 | | ^3B1g | 3 | 0.5521107 | 15.02370 | 121174.283 | 2.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2770814 | 7.53977 | 60812.346 | 95.80 | | ^1B1u | 2 | 0.4321586 | 11.75963 | 94847.853 | 96.13 | | ^1B1u | 3 | 0.5699460 | 15.50902 | 125088.697 | 92.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1752777 | 4.76955 | 38468.998 | 99.33 | | ^3B1u | 2 | 0.2210591 | 6.01532 | 48516.860 | 99.29 | | ^3B1u | 3 | 0.5407957 | 14.71580 | 118690.931 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2687864 | 7.31405 | 58991.799 | 92.78 | | ^1B2g | 2 | 0.5793011 | 15.76358 | 127141.895 | 93.44 | | ^1B2g | 3 | 0.6927708 | 18.85125 | 152045.614 | 33.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2247780 | 6.11652 | 49333.062 | 98.43 | | ^3B2g | 2 | 0.5582964 | 15.19202 | 122531.900 | 98.26 | | ^3B2g | 3 | 0.6520323 | 17.74270 | 143104.540 | 16.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2687864 | 7.31405 | 58991.799 | 92.78 | | ^1B3g | 2 | 0.5793011 | 15.76358 | 127141.895 | 93.44 | | ^1B3g | 3 | 0.6927708 | 18.85125 | 152045.614 | 33.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2247780 | 6.11652 | 49333.062 | 98.43 | | ^3B3g | 2 | 0.5582964 | 15.19202 | 122531.900 | 98.26 | | ^3B3g | 3 | 0.6520323 | 17.74270 | 143104.540 | 16.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2595490 | 7.06269 | 56964.421 | 97.21 | | ^1Au | 2 | 0.2770799 | 7.53973 | 60812.016 | 95.80 | | ^1Au | 3 | 0.7478911 | 20.35115 | 164143.124 | 86.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2210584 | 6.01531 | 48516.719 | 99.29 | | ^3Au | 2 | 0.2510053 | 6.83020 | 55089.290 | 98.80 | | ^3Au | 3 | 0.6855293 | 18.65420 | 150456.291 | 3.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9053196584 2 ^1Ag -108.7990367637 3 ^1Ag -108.7907522008 1 ^3Ag -108.9026254893 2 ^3Ag -108.8275053683 3 ^3Ag -108.7545920693 1 ^1B3u -108.9252141483 2 ^1B3u -108.8020287206 3 ^1B3u -108.7957009029 1 ^3B3u -108.9740772728 2 ^3B3u -108.8864811815 3 ^3B3u -108.8361755831 1 ^1B2u -108.9252141483 2 ^1B2u -108.8020287206 3 ^1B2u -108.7957009029 1 ^3B2u -108.9740772728 2 ^3B2u -108.8864811815 3 ^3B2u -108.8361755831 1 ^1B1g -108.8382691599 2 ^1B1g -108.7907545482 3 ^1B1g -108.7721092931 1 ^3B1g -108.9026257354 2 ^3B1g -108.8523090028 3 ^3B1g -108.8056366590 1 ^1B1u -109.0806658835 2 ^1B1u -108.9255887021 3 ^1B1u -108.7878012751 1 ^3B1u -109.1824696688 2 ^3B1u -109.1366882395 3 ^3B1u -108.8169516434 1 ^1B2g -109.0889609057 2 ^1B2g -108.7784462199 3 ^1B2g -108.6649765245 1 ^3B2g -109.1329693518 2 ^3B2g -108.7994509031 3 ^3B2g -108.7057150537 1 ^1B3g -109.0889609057 2 ^1B3g -108.7784462199 3 ^1B3g -108.6649765245 1 ^3B3g -109.1329693518 2 ^3B3g -108.7994509031 3 ^3B3g -108.7057150537 1 ^1Au -109.0981983212 2 ^1Au -109.0806673866 3 ^1Au -108.6098562115 1 ^3Au -109.1366888831 2 ^3Au -109.1067420442 3 ^3Au -108.6722180131 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 61948.482 19103.725 Date and time (Linux) : Thu Jan 23 05:01:32 2020 Host name : nazare080.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 12 minutes 32 seconds Total wall time used in DALTON: 5 hours 18 minutes 25 seconds Date and time (Linux) : Thu Jan 23 05:01:32 2020 Host name : nazare080.cluster