************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 23:43:39 2020 Host name : nazare080.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.58 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013400 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008828 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011133 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010501 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010647 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010617 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010619 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010619 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.813817492189 8.58D-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 -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572 0.77067783 1.12241915 1.25948545 1.62784985 2.46025560 2.88522450 2.93407384 2.98712341 3.25456898 4.16769461 6.52861672 6.66124724 7.07156767 7.10696218 8.78773679 8.81578131 8.88546283 9.29206765 2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845 2.52797968 3.14482095 3.39274197 6.81227556 6.92948207 8.63886975 8.71067571 9.13194438 9.53512393 10.90817637 25.88427574 3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845 2.52797968 3.14482095 3.39274197 6.81227556 6.92948207 8.63886975 8.71067571 9.13194438 9.53512393 10.90817637 25.88427574 4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767 8.78773679 8.88546283 10.51497653 5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954 1.07163668 1.22121045 1.43954426 2.79166499 2.93779119 3.07169726 3.13799661 3.36564444 4.80531695 5.19146234 6.85382492 7.17899552 7.67710917 8.30362626 8.95452672 9.12008555 9.43007631 6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321 3.11794892 3.34129016 4.29684386 7.53003263 8.38890735 8.64410089 8.83799906 9.28729418 10.78353141 14.78243133 26.13380662 7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321 3.11794892 3.34129016 4.29684386 7.53003263 8.38890735 8.64410089 8.83799906 9.28729418 10.78353141 14.78243133 26.13380662 8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626 9.12008555 9.43007631 11.24383447 E(LUMO) : 0.04014211 au (symmetry 7) - E(HOMO) : -0.51956150 au (symmetry 2) ------------------------------------------ gap : 0.55970361 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.567 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.813817492189 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.659971338343 @ Final gradient norm: 0.000000857955 Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140 2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644 3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217 4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771 5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293 6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089 7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087 8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682 9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205 10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798 11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798 12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357 13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838 14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838 15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757 16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434 17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434 18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360 19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087 20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087 21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068 22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883 23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883 24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968 25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254 26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508 27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410 28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254 29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410 Orbital 8 9 10 11 12 13 1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541 2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197 3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706 4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336 5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954 6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523 7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332 8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274 9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321 10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214 11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214 12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811 13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408 14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408 15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659 16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951 17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951 18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171 19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168 20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168 21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065 22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429 23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429 24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235 25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359 26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719 27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943 28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359 29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943 30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214 2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856 3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465 4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131 5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467 6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905 7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237 8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767 9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767 10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796 11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369 12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369 13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579 14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248 15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248 16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203 Orbital 8 9 10 11 1 N :px 0.0225 -0.0000 -0.5611 -4.0546 2 N :px 0.2416 0.0000 -0.0123 0.5647 3 N :px -0.7704 0.0000 1.2435 5.2361 4 N :px -0.0033 0.0000 0.0604 0.8199 5 N :dxz 0.2033 0.0000 -0.3662 0.3079 6 N :dxz -1.5375 -0.0000 1.9505 -1.1883 7 N :dxz 0.5116 0.0000 -0.2195 0.0970 8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610 9 N :fxyy -0.0028 0.0067 -0.0417 0.1610 10 N :fxzz 0.0438 -0.0000 0.1794 0.0126 11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286 12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286 13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506 14 N :g500 0.0976 -0.1397 -0.0592 0.1187 15 N :g500 0.0976 0.4192 -0.0592 0.1187 16 N :g500 0.0713 0.0000 -0.3713 0.1236 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214 2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856 3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465 4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131 5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467 6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905 7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237 8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767 9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767 10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796 11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369 12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369 13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579 14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248 15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248 16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203 Orbital 8 9 10 11 1 N :py 0.0225 -0.0000 -0.5611 -4.0546 2 N :py 0.2416 -0.0000 -0.0123 0.5647 3 N :py -0.7704 0.0000 1.2435 5.2361 4 N :py -0.0033 -0.0000 0.0604 0.8199 5 N :dyz 0.2033 0.0000 -0.3662 0.3079 6 N :dyz -1.5375 -0.0000 1.9505 -1.1883 7 N :dyz 0.5116 0.0000 -0.2195 0.0970 8 N :fxxy -0.0028 0.0067 -0.0417 0.1610 9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610 10 N :fyzz 0.0438 0.0000 0.1794 0.0126 11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286 12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286 13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506 14 N :g500 0.0976 0.4192 -0.0592 0.1187 15 N :g500 0.0976 -0.1397 -0.0592 0.1187 16 N :g500 0.0713 0.0000 -0.3713 0.1236 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275 2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165 3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632 4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731 5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156 6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468 7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468 8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170 Orbital 8 1 N :dxy -2.2905 2 N :dxy 13.9096 3 N :dxy -0.7346 5 N :fxyz 0.0258 6 N :g500 -1.5426 7 N :g500 -1.5426 8 N :g500 -1.5531 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629 2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609 3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434 4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076 5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840 6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043 7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830 8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723 9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415 10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349 11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349 12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954 13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053 14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053 15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062 16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869 17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869 18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441 22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713 23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713 24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156 25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049 26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098 27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388 28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049 29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388 30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525 Orbital 8 9 10 11 12 1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999 2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210 3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937 4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619 5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034 6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586 7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729 8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819 9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897 10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699 11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699 12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637 13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394 14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394 15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469 16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345 17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345 18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466 19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178 20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178 21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165 22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555 23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555 24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668 25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598 26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197 27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141 28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598 29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141 30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942 2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811 3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918 4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345 5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869 6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650 7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631 8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739 9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739 10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134 11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557 12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557 13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422 14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332 15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332 16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592 Orbital 8 9 10 1 N :px 0.1550 -0.0000 -1.3718 2 N :px 0.5548 -0.0000 0.3889 3 N :px -2.6652 0.0000 0.7429 4 N :px -0.2817 -0.0000 -0.1337 5 N :dxz 0.0675 0.0000 0.9364 6 N :dxz 0.3304 -0.0000 -2.7135 7 N :dxz 1.4044 0.0000 1.2337 8 N :fxxx -0.0076 0.0143 0.0196 9 N :fxyy -0.0076 -0.0428 0.0196 10 N :fxzz 0.0706 0.0000 0.1446 11 N :fxxx 0.3324 0.0062 -0.0436 12 N :fxyy 0.3324 -0.0185 -0.0436 13 N :fxzz -0.7969 -0.0000 -0.6347 14 N :g500 0.0393 -0.1491 0.1195 15 N :g500 0.0393 0.4472 0.1195 16 N :g500 0.0306 0.0000 0.5117 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942 2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811 3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918 4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345 5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869 6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650 7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631 8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739 9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739 10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134 11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557 12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557 13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422 14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332 15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332 16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592 Orbital 8 9 10 1 N :py 0.1550 0.0000 -1.3718 2 N :py 0.5548 -0.0000 0.3889 3 N :py -2.6652 0.0000 0.7429 4 N :py -0.2817 -0.0000 -0.1337 5 N :dyz 0.0675 0.0000 0.9364 6 N :dyz 0.3304 -0.0000 -2.7135 7 N :dyz 1.4044 0.0000 1.2337 8 N :fxxy -0.0076 -0.0428 0.0196 9 N :fyyy -0.0076 0.0143 0.0196 10 N :fyzz 0.0706 0.0000 0.1446 11 N :fxxy 0.3324 -0.0185 -0.0436 12 N :fyyy 0.3324 0.0062 -0.0436 13 N :fyzz -0.7969 -0.0000 -0.6347 14 N :g500 0.0393 0.4472 0.1195 15 N :g500 0.0393 -0.1491 0.1195 16 N :g500 0.0306 0.0000 0.5117 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158 2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206 3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397 4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636 5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496 6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900 7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900 8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332 Orbital 8 1 N :dxy -3.2179 2 N :dxy 17.3758 3 N :dxy -1.1894 5 N :fxyz -0.0772 6 N :g500 -1.8911 7 N :g500 -1.8911 8 N :g500 -1.7946 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7640 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7629 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 : -109.3126415380362602 Iter. 1: Coupled cluster CC2 energy : -109.3114109809872190 Iter. 2: Coupled cluster CC2 energy : -109.3298229734667188 Iter. 3: Coupled cluster CC2 energy : -109.3346408890726025 Iter. 4: Coupled cluster CC2 energy : -109.3345857714895146 Iter. 5: Coupled cluster CC2 energy : -109.3345948712814959 Iter. 6: Coupled cluster CC2 energy : -109.3346046108911338 Iter. 7: Coupled cluster CC2 energy : -109.3346067465733142 Iter. 8: Coupled cluster CC2 energy : -109.3346071855286255 Iter. 9: Coupled cluster CC2 energy : -109.3346069134863825 Iter. 10: Coupled cluster CC2 energy : -109.3346069279341179 Iter. 11: Coupled cluster CC2 energy : -109.3346068882077020 Iter. 12: Coupled cluster CC2 energy : -109.3346068860252700 CC2 energy converged to within 0.10D-07 is -109.334606886025 Final 2-norm of the CC vector function: 5.01778961D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total MP2 energy: -109.3126415380 Total CC2 energy: -109.3346068860 +--------------------------------------------+ ! 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. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5488332891 14.9345134961 2 0.6534562008 17.7814477446 3 0.6596495259 17.9499766939 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.785773596953590 @@ 1 2 -108.681150685216963 @@ 1 3 -108.674957360100009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2063 % Double Excitation Contribution : 6.7937 % ||T1||/||T2|| : 3.7040 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 | | 0.950300 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.058813 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.115377 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.115377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1554 % Double Excitation Contribution : 4.8446 % ||T1||/||T2|| : 4.4319 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 | | 0.685146 | | 3 3 | 1 1 | 70 | | -0.685146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.068407 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.075860 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.068407 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.075860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7952 % Double Excitation Contribution : 6.2048 % ||T1||/||T2|| : 3.8880 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 | | 0.673231 | | 2 2 | 1 1 | 55 | | 0.477182 | | 3 3 | 1 1 | 70 | | 0.477182 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.052934 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.081882 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076095 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.052934 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049819 -------------------------- 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. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5233612623 14.2413843886 2 0.6318567010 17.1936954575 3 0.6492400667 17.6667209007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.811245623742025 @@ 1 2 -108.702750184992183 @@ 1 3 -108.685366819281342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6533 % Double Excitation Contribution (+/-): 0.8581 % / 1.4886 % ||T1||/||T2|| : 6.4508 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 | | 0.967087 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.042864 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.042864 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034840 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056064 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4738 % Double Excitation Contribution (+/-): 0.8200 % / 0.7063 % ||T1||/||T2|| : 8.0325 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 | | 0.638796 | | 3 3 | 1 1 | 70 | | 0.638796 | | 5 5 | 1 1 | 85 | | 0.318956 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.024906 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.044989 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | -0.025594 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | -0.025594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4788 % Double Excitation Contribution (+/-): 0.2836 % / 1.2376 % ||T1||/||T2|| : 8.0460 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 | | -0.696600 | | 3 3 | 1 1 | 70 | | 0.696600 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031542 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.057306 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.031730 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.031730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024667 ******************************************************************************* -------------------------- 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 0.4679758095 12.7342695538 2 0.5781851828 15.7332191549 3 0.6272889681 17.0694011211 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.866631076505527 @@ 2 2 -108.756421703180706 @@ 2 3 -108.707317917945289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2630 % Double Excitation Contribution : 13.7370 % ||T1||/||T2|| : 2.5059 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 | | 0.906080 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170214 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.106888 | | 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.086562 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078439 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.185756 Printed all double excitations greater than 0.074127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2784 % Double Excitation Contribution : 3.7216 % ||T1||/||T2|| : 5.0863 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 | | 0.972098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070191 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050487 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046546 | | 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.041675 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.042980 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.040387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5389 % Double Excitation Contribution : 6.4611 % ||T1||/||T2|| : 3.8049 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 | | -0.943601 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.064189 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.055920 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103540 | | 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.062734 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.105025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050837 ******************************************************************************* -------------------------- 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 0.3901567934 10.6167064068 2 0.5595916787 15.2272641700 3 0.6216303794 16.9154230916 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.944450092645241 @@ 2 2 -108.775015207316230 @@ 2 3 -108.712976506581199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1373 % Double Excitation Contribution (+/-): 0.7300 % / 2.1327 % ||T1||/||T2|| : 5.8251 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 | | 0.967731 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.057396 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075511 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.039709 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.038823 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.058148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.3634 % / 0.7813 % ||T1||/||T2|| : 9.2927 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 | | 0.960770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4415 % Double Excitation Contribution (+/-): 0.8030 % / 1.7554 % ||T1||/||T2|| : 6.1714 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 | | -0.956739 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038711 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040869 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.033172 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052920 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031990 ******************************************************************************* -------------------------- 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 0.4679758095 12.7342695538 2 0.5781851828 15.7332191549 3 0.6272889681 17.0694011211 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.866631076505527 @@ 3 2 -108.756421703180692 @@ 3 3 -108.707317917945289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2630 % Double Excitation Contribution : 13.7370 % ||T1||/||T2|| : 2.5059 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 | | 0.906080 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209485 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.078439 | | 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.086562 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106888 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.185756 Printed all double excitations greater than 0.074127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2784 % Double Excitation Contribution : 3.7216 % ||T1||/||T2|| : 5.0863 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 | | 0.972098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050487 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070191 | | 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.041675 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046546 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.040387 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.042980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5389 % Double Excitation Contribution : 6.4611 % ||T1||/||T2|| : 3.8049 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 | | -0.943601 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.055920 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.064189 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.105025 | | 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.062734 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050837 ******************************************************************************* -------------------------- 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 0.3901567934 10.6167064068 2 0.5595916787 15.2272641700 3 0.6216303794 16.9154230916 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.944450092645241 @@ 3 2 -108.775015207316216 @@ 3 3 -108.712976506581214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1373 % Double Excitation Contribution (+/-): 0.7300 % / 2.1327 % ||T1||/||T2|| : 5.8251 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 | | 0.967731 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.058148 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.038823 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.039709 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075511 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.057396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.3634 % / 0.7813 % ||T1||/||T2|| : 9.2927 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 | | 0.960770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4415 % Double Excitation Contribution (+/-): 0.8030 % / 1.7554 % ||T1||/||T2|| : 6.1714 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 | | -0.956739 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038711 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040869 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.033172 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051901 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031990 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 32 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 0.6534558970 17.7814394766 2 0.6595123524 17.9462440127 3 0.9607602893 26.1436173658 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.681150989059645 @@ 4 2 -108.675094533611571 @@ 4 3 -108.373846596726239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9111 % Double Excitation Contribution : 6.0889 % ||T1||/||T2|| : 3.9273 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 | | 0.680626 | | 3 2 | 1 1 | 17 | | 0.680677 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.073659 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054955 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.062277 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.062279 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.073656 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.054945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193815 Printed all double excitations greater than 0.049351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4789 % Double Excitation Contribution : 5.5211 % ||T1||/||T2|| : 4.1367 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 | | 0.682823 | | 3 2 | 1 1 | 17 | | -0.682796 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.063044 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050332 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.063043 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.047419 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.063051 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.047415 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.063050 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.050328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194401 Printed all double excitations greater than 0.046994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2507 % Double Excitation Contribution : 6.7493 % ||T1||/||T2|| : 3.7170 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 | | 0.963089 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.082970 | | 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.063047 | | 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.063048 | | 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | -0.065147 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.103254 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.103254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051959 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 32 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 0.6492398098 17.6667139097 2 0.6594847405 17.9454926531 3 0.9591425144 26.0995954703 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.685367076193387 @@ 4 2 -108.675122145572516 @@ 4 3 -108.375464371668002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4786 % Double Excitation Contribution (+/-): 0.2836 % / 1.2378 % ||T1||/||T2|| : 8.0455 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 | | 0.696605 | | 3 2 | 1 1 | 17 | | 0.696594 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.031522 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.025418 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.025803 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.025808 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.031528 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2447 % Double Excitation Contribution (+/-): 0.2956 % / 1.4597 % ||T1||/||T2|| : 7.4814 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 | | -0.696300 | | 3 2 | 1 1 | 17 | | 0.696313 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038007 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.028315 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.038013 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.028313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.6968 % / 1.4804 % ||T1||/||T2|| : 6.7030 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 | | 0.984298 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040307 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040307 | | 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.030650 | | 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.030650 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051867 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 ******************************************************************************* -------------------------- 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 0.2834335999 7.7126205848 2 0.4232619255 11.5175428762 3 0.5500865723 14.9686170667 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.051173286128702 @@ 5 2 -108.911344960525241 @@ 5 3 -108.784520313756957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2644 % Double Excitation Contribution : 2.7356 % ||T1||/||T2|| : 5.9628 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 | | 0.689618 | | 7 3 | 1 1 | 73 | | -0.689618 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.033204 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.033204 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.038487 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.038487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6405 % Double Excitation Contribution : 3.3595 % ||T1||/||T2|| : 5.3634 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 | | -0.317397 | | 5 1 | 2 2 | 30 | | 0.343054 | | 5 1 | 3 2 | 31 | | -0.199644 | | 6 2 | 1 1 | 57 | | 0.587309 | | 7 3 | 1 1 | 73 | | 0.587309 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.037504 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.037504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6327 % Double Excitation Contribution : 6.3673 % ||T1||/||T2|| : 3.8348 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 | | 0.913486 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053429 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051245 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.071469 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105225 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193528 Printed all double excitations greater than 0.050467 ******************************************************************************* -------------------------- 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 0.1761547561 4.7934147475 2 0.2188755836 5.9559075995 3 0.4915128987 13.3747463316 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.158452129967230 @@ 5 2 -109.115731302426951 @@ 5 3 -108.843093987290089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3958 % Double Excitation Contribution (+/-): 0.2044 % / 0.3997 % ||T1||/||T2|| : 12.8264 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 | | 0.688844 | | 7 3 | 1 1 | 73 | | 0.688844 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005618 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005743 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005067 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003174 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005618 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005743 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005067 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003174 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012908 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006070 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007896 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010864 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006132 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007210 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003414 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003323 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003323 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008490 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010864 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010859 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006132 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007417 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007210 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007441 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005742 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003728 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003287 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003139 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003338 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004846 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012908 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006070 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007896 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003414 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003394 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003394 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004702 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003668 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003960 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003960 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008520 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003309 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005220 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008520 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005220 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003688 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006622 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003351 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004380 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006709 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004401 | | 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003446 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003710 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005292 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004085 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008509 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006235 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003471 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008509 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006235 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006714 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003993 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003955 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004702 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003668 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008520 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003960 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005220 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008520 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003309 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005220 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003688 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003960 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008509 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006235 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004380 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006709 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004401 | | 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003446 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003351 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006714 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003471 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003993 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003955 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003710 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005292 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004085 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008509 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006235 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006622 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008490 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010859 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007417 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004846 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007441 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005742 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003728 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003287 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003139 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.1560 % / 0.4866 % ||T1||/||T2|| : 12.4345 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 | | -0.692250 | | 7 3 | 1 1 | 73 | | 0.692250 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005608 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006034 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005079 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003261 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005608 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006034 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005079 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003261 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.013275 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006331 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008007 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009405 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012800 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008186 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005646 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003237 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008857 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006675 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003348 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004349 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003869 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003670 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004098 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010249 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009405 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007393 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012800 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007373 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.008186 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008857 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006675 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004349 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003869 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003670 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004098 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005646 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013275 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006331 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008007 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003237 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003348 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004654 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003697 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003564 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008435 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003479 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005202 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003212 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003833 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007427 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003499 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.003270 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004374 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007000 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004390 | | 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003493 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004073 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003990 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005852 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004465 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003236 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008197 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006113 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003295 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004654 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003697 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003212 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003564 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008435 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003479 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005202 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003833 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003295 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003270 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004374 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007000 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004390 | | 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003493 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004073 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003499 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003236 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003990 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005852 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004465 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008197 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006113 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007427 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004632 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004081 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004079 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004431 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004167 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003228 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004632 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004081 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010249 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007393 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007373 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004079 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004431 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004167 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1891 % Double Excitation Contribution (+/-): 0.6191 % / 1.1918 % ||T1||/||T2|| : 7.3634 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 | | 0.861911 | | 5 1 | 2 2 | 30 | | -0.400224 | | 5 1 | 3 2 | 31 | | 0.264445 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046587 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046587 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.036212 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.036212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026914 ******************************************************************************* -------------------------- 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 0.2505588698 6.8180536730 2 0.5630640812 15.3217530475 3 0.6990104517 19.0210419688 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.084048016239038 @@ 6 2 -108.771542804857688 @@ 6 3 -108.635596434293632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2516 % Double Excitation Contribution : 5.7484 % ||T1||/||T2|| : 4.0492 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 | | 0.957471 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123937 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194167 Printed all double excitations greater than 0.047952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8864 % Double Excitation Contribution : 3.1136 % ||T1||/||T2|| : 5.5783 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 | | 0.893204 | | 5 2 | 2 1 | 34 | | -0.322394 | | 5 2 | 3 1 | 35 | | 0.242468 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.040415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3109 % Double Excitation Contribution : 4.6891 % ||T1||/||T2|| : 4.5084 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 | | 0.351031 | | 5 2 | 2 1 | 34 | | 0.866806 | | 5 2 | 3 1 | 35 | | -0.242321 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.082334 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.072374 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.046314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043309 ******************************************************************************* -------------------------- 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 0.2134872199 5.8092827652 2 0.5251623768 14.2903952074 3 0.6801710174 18.5083948835 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.121119666104534 @@ 6 2 -108.809444509236613 @@ 6 3 -108.654435868604423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4569 % Double Excitation Contribution (+/-): 0.4782 % / 1.0649 % ||T1||/||T2|| : 7.9878 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 | | 0.976907 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038990 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050137 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.038875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1976 % Double Excitation Contribution (+/-): 0.2075 % / 0.5949 % ||T1||/||T2|| : 11.1187 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 | | 0.831826 | | 5 2 | 2 1 | 34 | | -0.426046 | | 5 2 | 3 1 | 35 | | 0.311764 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 | | 5 2 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007302 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007302 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 | | 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | 0.004003 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.006277 | | 7 2 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 | | 1 2 5 1 | 26 5 1 2 | 114 20 | (-) 2299 | -0.003679 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005075 | | 1 2 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003681 | | 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | 0.003680 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.014140 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.004073 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.005070 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.006815 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005845 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007861 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.008449 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.008275 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.004929 | | 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | 0.005010 | | 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | 0.006233 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005408 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005518 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.007166 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.005529 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005194 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.008335 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.007785 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006274 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.008395 | | 7 1 3 2 | 3 11 1 1 | 75 41 | (-) 4675 | 0.003776 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009755 | | 7 1 3 2 | 9 22 1 1 | 81 52 | (+) 5946 | -0.003830 | | 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | 0.005154 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005364 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.008313 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.009741 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007298 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.008655 | | 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003924 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008669 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003687 | | 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.004716 | | 6 1 1 1 | 16 17 1 2 | 16 44 | (-) 12900 | 0.003780 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | -0.003953 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004542 | | 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.004953 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.011898 | | 6 1 1 1 | 3 18 1 2 | 3 45 | (-) 12970 | -0.004269 | | 6 1 1 1 | 4 18 1 2 | 4 45 | (-) 12971 | 0.004726 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.007983 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.003815 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.008493 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (-) 12986 | 0.003781 | | 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.005680 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004602 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.006414 | | 6 1 1 1 | 2 20 2 2 | 18 47 | (+) 13151 | 0.004592 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | -0.007261 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | 0.006050 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.006403 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003994 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004039 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010316 | | 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005557 | | 5 1 2 1 | 21 23 1 1 | 53 23 | (-) 11194 | 0.003766 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.008454 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (+) 12928 | 0.003982 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | -0.012258 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.004449 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.008789 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.003765 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.005721 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004712 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.007053 | | 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.004186 | | 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003970 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.015926 | | 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.005937 | | 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.006242 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.005972 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.003733 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007755 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.003839 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.006990 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.003696 | | 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.004197 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007949 | | 2 1 5 1 | 9 20 1 2 | 77 47 | (-) 13210 | -0.004165 | | 2 1 5 1 | 11 20 1 2 | 79 47 | (+) 13212 | 0.003968 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004074 | | 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004660 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004039 | | 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003817 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004542 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.012336 | | 7 3 1 2 | 4 11 2 1 | 20 27 | (+) 20789 | -0.004035 | | 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.005725 | | 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003682 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005684 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.004376 | | 8 3 1 1 | 8 11 1 2 | 8 26 | (-) 24501 | 0.003707 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.006664 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004788 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010743 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.004446 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004399 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.003986 | | 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.004389 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003637 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008906 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004930 | | 4 3 5 1 | 2 10 1 2 | 50 25 | (-) 24487 | -0.003628 | | 8 1 1 3 | 8 11 2 1 | 16 49 | (+) 25797 | 0.003830 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003770 | | 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.003583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3718 % Double Excitation Contribution (+/-): 0.4860 % / 1.1422 % ||T1||/||T2|| : 7.7728 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 | | 0.480215 | | 5 2 | 2 1 | 34 | | 0.781103 | | 5 2 | 3 1 | 35 | | -0.214594 | | 6 1 | 2 2 | 18 | | 0.235130 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.031430 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.031540 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025520 ******************************************************************************* -------------------------- 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 0.2505588698 6.8180536730 2 0.5630640812 15.3217530475 3 0.6990104517 19.0210419688 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.084048016239038 @@ 7 2 -108.771542804857660 @@ 7 3 -108.635596434293618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2516 % Double Excitation Contribution : 5.7484 % ||T1||/||T2|| : 4.0492 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 | | 0.957471 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102296 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194167 Printed all double excitations greater than 0.047952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8864 % Double Excitation Contribution : 3.1136 % ||T1||/||T2|| : 5.5783 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 | | 0.893204 | | 5 3 | 2 1 | 42 | | -0.322394 | | 5 3 | 3 1 | 43 | | 0.242468 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.040415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3109 % Double Excitation Contribution : 4.6891 % ||T1||/||T2|| : 4.5084 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 | | 0.351031 | | 5 3 | 2 1 | 42 | | 0.866806 | | 5 3 | 3 1 | 43 | | -0.242321 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.082334 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.072374 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.046314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043309 ******************************************************************************* -------------------------- 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 0.2134872199 5.8092827652 2 0.5251623768 14.2903952074 3 0.6801710174 18.5083948835 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.121119666104548 @@ 7 2 -108.809444509236599 @@ 7 3 -108.654435868604395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4569 % Double Excitation Contribution (+/-): 0.4782 % / 1.0649 % ||T1||/||T2|| : 7.9878 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 | | 0.976907 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.038875 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050137 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1976 % Double Excitation Contribution (+/-): 0.2075 % / 0.5949 % ||T1||/||T2|| : 11.1187 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 | | 0.831826 | | 5 3 | 2 1 | 42 | | -0.426046 | | 5 3 | 3 1 | 43 | | 0.311764 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 | | 5 3 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007302 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007302 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 | | 5 3 1 1 | 7 6 1 2 | 7 21 | (-) 2307 | -0.003679 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005075 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 | | 7 3 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 | | 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | 0.004003 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.006277 | | 1 3 5 1 | 9 6 1 2 | 97 21 | (-) 2397 | -0.003681 | | 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | 0.003680 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.007166 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.008335 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.007785 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006274 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.008395 | | 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | 0.005154 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005364 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.014140 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.004073 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.005070 | | 7 1 3 3 | 7 14 1 1 | 79 52 | (+) 5944 | -0.003830 | | 7 1 3 3 | 7 14 1 1 | 79 52 | (-) 5944 | 0.003776 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.006815 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.009741 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.008655 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007861 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.008275 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.004929 | | 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | 0.006233 | | 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005518 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.005529 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005194 | | 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003924 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009755 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004542 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008669 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003687 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004039 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010316 | | 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005557 | | 5 1 3 1 | 13 23 1 1 | 53 23 | (-) 15676 | 0.003766 | | 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.004716 | | 3 1 5 1 | 14 27 1 2 | 82 54 | (-) 18278 | 0.003780 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | -0.003953 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004542 | | 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.004953 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.008454 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (+) 18306 | 0.003982 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | -0.012258 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.004449 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.008789 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.003815 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.008493 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (-) 18364 | 0.003781 | | 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.005680 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004602 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.003765 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.005721 | | 7 2 1 2 | 1 4 1 1 | 1 58 | (+) 18529 | 0.004592 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | -0.007261 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | 0.006050 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.006403 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003994 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005684 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.007053 | | 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.004186 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004039 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003682 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003970 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.012336 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.011898 | | 5 2 3 2 | 14 1 1 1 | 54 55 | (+) 18333 | 0.004035 | | 5 2 3 2 | 14 1 1 1 | 54 55 | (-) 18333 | -0.004269 | | 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.005725 | | 5 2 3 2 | 15 1 1 1 | 55 55 | (-) 18334 | 0.004726 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.015926 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.005972 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.003733 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007755 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.003839 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.006990 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.003696 | | 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.004197 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004712 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007949 | | 5 2 3 2 | 20 4 1 1 | 60 58 | (-) 18588 | -0.004165 | | 5 2 3 2 | 22 4 1 1 | 62 58 | (+) 18590 | 0.003968 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004074 | | 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004660 | | 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.005937 | | 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.006242 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.007983 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.004376 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.006414 | | 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003817 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003770 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005408 | | 8 1 1 2 | 2 19 1 1 | 2 49 | (-) 25783 | -0.003628 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010743 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.004446 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004399 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.003986 | | 7 1 2 2 | 2 19 1 1 | 18 49 | (+) 25799 | -0.003830 | | 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.004389 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003637 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.006664 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004788 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.008313 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007298 | | 6 1 3 2 | 11 19 1 1 | 43 49 | (-) 25824 | 0.003707 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003924 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004930 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005845 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.008449 | | 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | -0.005010 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.003583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3718 % Double Excitation Contribution (+/-): 0.4860 % / 1.1422 % ||T1||/||T2|| : 7.7728 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 | | 0.480215 | | 5 3 | 2 1 | 42 | | 0.781103 | | 5 3 | 3 1 | 43 | | -0.214594 | | 7 1 | 2 2 | 18 | | 0.235130 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.031430 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036290 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.031540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025520 ******************************************************************************* -------------------------- 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 0.2578320394 7.0159666855 2 0.2834336181 7.7126210790 3 0.7705160734 20.9668089122 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.076774846635729 @@ 8 2 -109.051173267965538 @@ 8 3 -108.564090812663110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7030 % Double Excitation Contribution : 2.2970 % ||T1||/||T2|| : 6.5219 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 | | 0.689346 | | 7 2 | 1 1 | 17 | | -0.689341 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.006545 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.006545 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.006118 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006520 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.006118 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006520 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011197 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.012360 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.010115 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011197 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.012360 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.010115 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008287 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024606 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019160 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016481 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008238 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008778 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009653 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008290 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020810 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023328 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016712 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008238 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009131 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008486 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006494 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010354 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008267 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024606 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019161 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016481 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008238 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008779 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008484 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006494 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009653 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008290 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006162 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010354 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008267 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006162 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008288 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020810 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023328 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016711 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008238 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009131 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009651 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007573 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018004 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008064 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010754 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018005 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010754 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008036 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008064 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008310 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008310 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017775 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017775 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012660 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012660 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006182 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009651 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007573 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008063 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008063 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018004 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010754 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018005 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010754 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008035 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017776 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008310 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008310 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017775 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012660 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012660 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006182 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008287 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008238 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006085 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006885 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010924 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006862 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008238 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006529 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008485 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006679 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006520 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007112 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006494 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010253 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010223 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008287 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008238 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010253 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006863 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010221 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006886 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008238 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006529 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008485 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006678 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006520 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007112 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006494 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006085 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.006062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2645 % Double Excitation Contribution : 2.7355 % ||T1||/||T2|| : 5.9629 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 | | 0.689616 | | 7 2 | 1 1 | 17 | | 0.689620 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.038486 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.038486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197246 Printed all double excitations greater than 0.033079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution : 5.1102 % ||T1||/||T2|| : 4.3091 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 | | 0.678532 | | 7 2 | 2 1 | 18 | | 0.678592 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.055163 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.064419 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.055157 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.064425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 ******************************************************************************* -------------------------- 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 0.2188754536 5.9559040630 2 0.2558475381 6.9619656587 3 0.7659026604 20.8412715590 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.115731432390632 @@ 8 2 -109.078759347914300 @@ 8 3 -108.568704225646755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.1560 % / 0.4866 % ||T1||/||T2|| : 12.4347 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 | | 0.692255 | | 7 2 | 1 1 | 17 | | 0.692247 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003261 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003261 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005608 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006034 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005079 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005608 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006034 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005080 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.010301 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008839 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007509 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003746 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005041 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004198 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012375 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010292 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008684 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003839 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003347 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.010304 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008839 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007509 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003746 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005041 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004198 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003839 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003347 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010248 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012372 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007392 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010291 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007373 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008683 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004654 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003697 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008435 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005203 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003212 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003478 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003832 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003565 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007428 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003499 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003270 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.004375 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006999 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.004391 | | 5 4 2 2 | 5 3 1 1 | 37 33 | (+) 8903 | -0.003492 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004073 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003295 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003989 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005851 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004464 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004431 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003236 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008198 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006114 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004654 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003697 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003565 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003212 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003478 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008435 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005203 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003832 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008198 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003270 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.004375 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006999 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.004391 | | 7 1 1 2 | 5 11 2 1 | 21 41 | (+) 16274 | -0.003492 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003499 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004072 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003236 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003990 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005852 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004464 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003295 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004431 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006114 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007427 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004631 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004080 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005196 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003320 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004078 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003237 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004166 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003348 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003228 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003889 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003524 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003635 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004631 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004081 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007373 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004079 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003887 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003524 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003320 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003636 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003237 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004166 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003347 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003228 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010248 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007393 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1569 % Double Excitation Contribution (+/-): 0.1897 % / 0.6535 % ||T1||/||T2|| : 10.8445 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 | | -0.694321 | | 7 2 | 1 1 | 17 | | 0.694333 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.019159 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.019159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.3341 % / 1.1232 % ||T1||/||T2|| : 8.2229 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 | | 0.687382 | | 7 2 | 2 1 | 18 | | 0.687268 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.028226 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.028233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 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 : -109.3346068860252700 Iter. 1: Coupled cluster CCSD energy : -109.2186712370677100 Iter. 2: Coupled cluster CCSD energy : -109.2571630216875747 Iter. 3: Coupled cluster CCSD energy : -109.2615094968167568 Iter. 4: Coupled cluster CCSD energy : -109.2647219023512690 Iter. 5: Coupled cluster CCSD energy : -109.2654586224168440 Iter. 6: Coupled cluster CCSD energy : -109.2656041041334589 Iter. 7: Coupled cluster CCSD energy : -109.2656485930458672 Iter. 8: Coupled cluster CCSD energy : -109.2656590923302815 Iter. 9: Coupled cluster CCSD energy : -109.2656587362017575 Iter. 10: Coupled cluster CCSD energy : -109.2656591717688883 Iter. 11: Coupled cluster CCSD energy : -109.2656590173364606 Iter. 12: Coupled cluster CCSD energy : -109.2656591607913583 Iter. 13: Coupled cluster CCSD energy : -109.2656591020569010 Iter. 14: Coupled cluster CCSD energy : -109.2656591346048884 Iter. 15: Coupled cluster CCSD energy : -109.2656591344500043 CCSD energy converged to within 0.10D-07 is -109.265659134450 Final 2-norm of the CC vector function: 4.56321327D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total RSTAR energy: -109.3346068860 Total CCSD energy: -109.2656591345 +--------------------------------------------+ ! 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 0.4345847089 11.8256514851 2 0.5595808892 15.2269705733 3 0.5630584154 15.3215988730 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.831074425569781 @@ 1 2 -108.706078245223608 @@ 1 3 -108.702600719089602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0145 % Double Excitation Contribution : 97.9855 % ||T1||/||T2|| : 0.1434 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 | | 0.033258 | | 2 2 | 1 1 | 55 | | -0.084311 | | 3 3 | 1 1 | 70 | | -0.084311 | | 5 5 | 1 1 | 85 | | 0.034154 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.375793 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.375793 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.749982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.028387 Printed all double excitations greater than 0.197975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2532 % Double Excitation Contribution : 7.7468 % ||T1||/||T2|| : 3.4509 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 | | 0.940678 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.086555 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.086555 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.055889 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.055889 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.062660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9777 % Double Excitation Contribution : 57.0223 % ||T1||/||T2|| : 0.8682 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 | | 0.450000 | | 3 3 | 1 1 | 70 | | -0.450000 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.454059 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.154860 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.454059 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.154860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.131115 Printed all double excitations greater than 0.151026 -------------------------- 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 0.4335177963 11.7966193157 2 0.5338145851 14.5258337730 3 0.5979514005 16.2710852985 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.832141338197573 @@ 1 2 -108.731844549312882 @@ 1 3 -108.667707733927344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6724 % Double Excitation Contribution (+/-): 0.0836 % / 99.2440 % ||T1||/||T2|| : 0.0823 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 | | 0.053267 | | 3 3 | 1 1 | 70 | | -0.053267 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.016400 Printed all double excitations greater than 0.199326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3555 % Double Excitation Contribution (+/-): 0.3549 % / 1.2895 % ||T1||/||T2|| : 7.7337 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 | | 0.962443 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.026939 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043465 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0246 % Double Excitation Contribution (+/-): 1.1534 % / 16.8220 % ||T1||/||T2|| : 2.1362 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 | | -0.631010 | | 3 3 | 1 1 | 70 | | 0.631010 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.383189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.181135 Printed all double excitations greater than 0.084795 ******************************************************************************* -------------------------- 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 0.4364783173 11.8771791923 2 0.5535504647 15.0628743751 3 0.5805046337 15.7963346242 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.829180817114576 @@ 2 2 -108.712108669731748 @@ 2 3 -108.685154500717303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.6774 % Double Excitation Contribution : 36.3226 % ||T1||/||T2|| : 1.3241 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 | | 0.779155 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.171794 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.444515 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.269770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.159596 Printed all double excitations greater than 0.120536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0076 % Double Excitation Contribution : 4.9924 % ||T1||/||T2|| : 4.3624 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 | | 0.965202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.061946 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.051263 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046760 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.064777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9059 % Double Excitation Contribution : 68.0941 % ||T1||/||T2|| : 0.6845 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 | | -0.153945 | | 6 5 | 1 1 | 66 | | 0.530578 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.397077 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269631 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.594501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.112971 Printed all double excitations greater than 0.165038 ******************************************************************************* -------------------------- 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 0.3799208893 10.3381732872 2 0.4880267015 13.2798820787 3 0.5346962950 14.5498263179 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.885738245185394 @@ 2 2 -108.777632432970037 @@ 2 3 -108.730962839486111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4429 % Double Excitation Contribution (+/-): 0.1574 % / 3.3998 % ||T1||/||T2|| : 5.2070 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 | | 0.962031 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108727 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.038897 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.041809 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048394 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2301 % Double Excitation Contribution (+/-): 12.4715 % / 79.2984 % ||T1||/||T2|| : 0.2995 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 | | -0.132088 | | 2 1 | 1 2 | 16 | | 0.227904 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336665 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.584580 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.616303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.057376 Printed all double excitations greater than 0.191593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.3933 % / 1.3512 % ||T1||/||T2|| : 7.5049 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 | | 0.969527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.038662 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046386 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 ******************************************************************************* -------------------------- 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 0.4364783173 11.8771791923 2 0.5535504647 15.0628743751 3 0.5805046337 15.7963346242 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.829180817114604 @@ 3 2 -108.712108669731748 @@ 3 3 -108.685154500717317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.6774 % Double Excitation Contribution : 36.3226 % ||T1||/||T2|| : 1.3241 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 | | 0.779155 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.444515 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.171794 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.159596 Printed all double excitations greater than 0.120536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0076 % Double Excitation Contribution : 4.9924 % ||T1||/||T2|| : 4.3624 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 | | 0.965202 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.061946 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046760 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.051263 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.064777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9059 % Double Excitation Contribution : 68.0941 % ||T1||/||T2|| : 0.6845 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 | | -0.153945 | | 7 5 | 1 1 | 66 | | 0.530578 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.397077 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.594501 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.269631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.112971 Printed all double excitations greater than 0.165038 ******************************************************************************* -------------------------- 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 0.3799208893 10.3381732872 2 0.4880267015 13.2798820787 3 0.5346962950 14.5498263179 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.885738245185422 @@ 3 2 -108.777632432970051 @@ 3 3 -108.730962839486097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4429 % Double Excitation Contribution (+/-): 0.1574 % / 3.3998 % ||T1||/||T2|| : 5.2070 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 | | 0.962031 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048394 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.041809 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.038897 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108727 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2301 % Double Excitation Contribution (+/-): 12.4715 % / 79.2984 % ||T1||/||T2|| : 0.2995 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 | | -0.132088 | | 3 1 | 1 2 | 16 | | 0.227904 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.584580 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336665 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.616303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.057376 Printed all double excitations greater than 0.191593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.3933 % / 1.3512 % ||T1||/||T2|| : 7.5049 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 | | 0.969527 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046386 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.038662 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.047720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 ******************************************************************************* -------------------------- 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 0.4956422423 13.4871114847 2 0.5630575949 15.3215765463 3 0.5765389872 15.6884238935 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.770016892194334 @@ 4 2 -108.702601539583355 @@ 4 3 -108.689120147221544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0324 % Double Excitation Contribution : 99.9676 % ||T1||/||T2|| : 0.0180 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 | | 0.012140 | | 2 3 | 11 1 | 42 | | 0.003652 | | 3 2 | 4 1 | 20 | | -0.012140 | | 3 2 | 11 1 | 27 | | -0.003652 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484933 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484942 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484932 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.003599 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3618 % Double Excitation Contribution : 70.6382 % ||T1||/||T2|| : 0.6447 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 | | 0.371949 | | 3 2 | 1 1 | 17 | | 0.371949 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486945 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.263665 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.263666 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.486944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.108373 Printed all double excitations greater than 0.168093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7291 % Double Excitation Contribution : 99.2709 % ||T1||/||T2|| : 0.0857 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 | | 0.058035 | | 3 2 | 1 1 | 17 | | 0.058035 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.374876 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.571192 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.571192 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.374876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.017077 Printed all double excitations greater than 0.199270 ******************************************************************************* -------------------------- 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 0.4335176969 11.7966166125 2 0.4918763594 13.3846365993 3 0.5839986268 15.8914110107 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.832141437538027 @@ 4 2 -108.773782775054769 @@ 4 3 -108.681660507696080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6723 % Double Excitation Contribution (+/-): 0.0836 % / 99.2441 % ||T1||/||T2|| : 0.0823 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 | | -0.053265 | | 3 2 | 1 1 | 17 | | -0.053265 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.487614 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472565 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472565 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.487614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.016399 Printed all double excitations greater than 0.199327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6363 % Double Excitation Contribution (+/-): 0.2071 % / 96.1566 % ||T1||/||T2|| : 0.1943 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 | | 0.128896 | | 3 2 | 1 1 | 17 | | -0.128896 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.497169 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.449985 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.449985 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.497169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.038138 Printed all double excitations greater than 0.196330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8608 % Double Excitation Contribution (+/-): 1.9026 % / 37.2366 % ||T1||/||T2|| : 1.2470 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 | | -0.538516 | | 3 2 | 1 1 | 17 | | 0.538517 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.223625 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233590 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.294809 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.294809 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.156027 Printed all double excitations greater than 0.125123 ******************************************************************************* -------------------------- 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 0.2413686742 6.5679757291 2 0.4117923078 11.2054387018 3 0.5659607048 15.4005741865 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.024290460279687 @@ 5 2 -108.853866826665353 @@ 5 3 -108.699698429634310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7564 % Double Excitation Contribution : 4.2436 % ||T1||/||T2|| : 4.7503 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 | | 0.683122 | | 7 3 | 1 1 | 73 | | -0.683122 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046162 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.045401 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046162 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.045401 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047237 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052162 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047237 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0525 % Double Excitation Contribution : 3.9475 % ||T1||/||T2|| : 4.9328 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 | | -0.320885 | | 5 1 | 2 2 | 30 | | 0.379856 | | 5 1 | 3 2 | 31 | | -0.220134 | | 6 2 | 1 1 | 57 | | 0.567672 | | 7 3 | 1 1 | 73 | | 0.567672 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049671 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1662 % Double Excitation Contribution : 5.8338 % ||T1||/||T2|| : 4.0176 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 | | 0.897661 | | 6 2 | 1 1 | 57 | | 0.200432 | | 7 3 | 1 1 | 73 | | 0.200432 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058944 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.059179 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.076357 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.076357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194079 Printed all double excitations greater than 0.048307 ******************************************************************************* -------------------------- 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 0.1212590895 3.2996276733 2 0.1752325835 4.7683211567 3 0.4828384643 13.1387029635 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.144400044952349 @@ 5 2 -109.090426550912426 @@ 5 3 -108.782820670146364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3996 % Double Excitation Contribution (+/-): 0.1716 % / 0.4289 % ||T1||/||T2|| : 12.8667 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 | | 0.688325 | | 7 3 | 1 1 | 73 | | 0.688325 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004877 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005500 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004603 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003123 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004877 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005500 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004603 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003123 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007924 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003888 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005383 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003354 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003310 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003910 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003742 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003191 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003191 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003742 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006966 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005383 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009779 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006199 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003354 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006730 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005063 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003623 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004132 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007924 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003888 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003310 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003910 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003126 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003126 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005573 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004163 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005453 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003566 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005453 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003566 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010022 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004127 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003333 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005853 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010022 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005853 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003162 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003876 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003689 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003671 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010509 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003518 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003150 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006029 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003646 | | 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003131 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006836 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005957 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010296 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007012 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003150 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010296 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007012 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006602 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003869 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003593 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003391 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003782 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005573 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004163 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010022 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003566 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003689 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003671 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005453 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003594 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003566 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005853 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010022 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004127 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003333 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005853 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003162 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003876 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005453 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010296 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007012 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.003150 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006029 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003646 | | 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003131 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006602 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003150 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003869 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003593 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006836 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005957 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010296 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007012 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010509 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003518 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003391 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003782 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006966 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009779 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006199 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004132 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006730 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005063 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3151 % Double Excitation Contribution (+/-): 0.0963 % / 0.5886 % ||T1||/||T2|| : 12.0419 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 | | -0.691614 | | 7 3 | 1 1 | 73 | | 0.691614 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004983 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005506 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004620 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004983 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005506 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004620 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007344 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003405 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012993 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014271 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009748 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006061 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003660 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009653 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006750 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003775 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004862 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003826 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003703 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003880 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003649 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003649 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012993 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003421 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014271 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009748 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009653 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006750 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004862 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003826 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003703 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003880 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006061 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007344 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003405 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003660 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003775 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005423 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004262 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005094 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003593 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003418 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010243 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004191 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003398 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005901 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003692 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004035 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003840 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004028 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003603 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010920 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003550 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005920 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004910 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007137 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006204 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003321 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010196 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006951 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003453 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003761 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005423 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004262 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003692 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004028 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003603 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005094 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003593 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003418 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004191 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003398 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005901 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004035 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003840 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003453 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005920 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004910 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003321 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.007137 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006204 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010196 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006951 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010920 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003550 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003761 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004843 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005304 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006264 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005694 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004492 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005848 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004177 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004843 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005304 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006264 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003421 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005694 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004492 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005848 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4402 % Double Excitation Contribution (+/-): 0.2613 % / 1.2985 % ||T1||/||T2|| : 7.9442 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 | | 0.805255 | | 5 1 | 2 2 | 30 | | -0.481648 | | 5 1 | 3 2 | 31 | | 0.306602 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034204 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034204 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.026347 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.026347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024978 ******************************************************************************* -------------------------- 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 0.2377960777 6.4707604333 2 0.5280410201 14.3687270760 3 0.6690354327 18.2053802085 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.027863056773086 @@ 6 2 -108.737618114372012 @@ 6 3 -108.596623701777318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3188 % Double Excitation Contribution : 5.6812 % ||T1||/||T2|| : 4.0745 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 | | 0.957198 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131451 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079422 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4020 % Double Excitation Contribution : 4.5980 % ||T1||/||T2|| : 4.5551 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 | | 0.854002 | | 5 2 | 2 1 | 34 | | -0.373991 | | 5 2 | 3 1 | 35 | | 0.267751 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072877 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.044532 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2137 % Double Excitation Contribution : 6.7863 % ||T1||/||T2|| : 3.7062 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 | | 0.429340 | | 5 2 | 2 1 | 34 | | 0.821482 | | 5 2 | 3 1 | 35 | | -0.225715 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.064860 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.118430 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.060693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052101 ******************************************************************************* -------------------------- 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 0.1942476569 5.2857476245 2 0.4874633355 13.2645521116 3 0.6548575956 17.8195816380 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.071411477523100 @@ 6 2 -108.778195798910176 @@ 6 3 -108.610801538802676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7119 % Double Excitation Contribution (+/-): 0.2207 % / 1.0674 % ||T1||/||T2|| : 8.7540 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 | | 0.976600 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030899 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.047034 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.023849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.1575 % / 0.8844 % ||T1||/||T2|| : 9.7461 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 | | 0.798503 | | 5 2 | 2 1 | 34 | | -0.469798 | | 5 2 | 3 1 | 35 | | 0.332410 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030041 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2545 % Double Excitation Contribution (+/-): 0.2420 % / 1.5035 % ||T1||/||T2|| : 7.5026 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 | | 0.543669 | | 5 2 | 2 1 | 34 | | 0.767585 | | 5 2 | 3 1 | 35 | | -0.207425 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.035686 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036853 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.036130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026424 ******************************************************************************* -------------------------- 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 0.2377960777 6.4707604333 2 0.5280410201 14.3687270760 3 0.6690354327 18.2053802085 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.027863056773100 @@ 7 2 -108.737618114372012 @@ 7 3 -108.596623701777304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3188 % Double Excitation Contribution : 5.6812 % ||T1||/||T2|| : 4.0745 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 | | 0.957198 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079422 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131451 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4020 % Double Excitation Contribution : 4.5980 % ||T1||/||T2|| : 4.5551 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 | | 0.854002 | | 5 3 | 2 1 | 42 | | -0.373991 | | 5 3 | 3 1 | 43 | | 0.267751 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072877 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.044532 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2137 % Double Excitation Contribution : 6.7863 % ||T1||/||T2|| : 3.7062 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 | | 0.429340 | | 5 3 | 2 1 | 42 | | 0.821482 | | 5 3 | 3 1 | 43 | | -0.225715 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.118430 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.064860 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.060693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052101 ******************************************************************************* -------------------------- 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 0.1942476569 5.2857476245 2 0.4874633355 13.2645521116 3 0.6548575956 17.8195816380 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.071411477523128 @@ 7 2 -108.778195798910176 @@ 7 3 -108.610801538802676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7119 % Double Excitation Contribution (+/-): 0.2207 % / 1.0674 % ||T1||/||T2|| : 8.7540 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 | | 0.976600 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.023849 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.047034 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.1575 % / 0.8844 % ||T1||/||T2|| : 9.7461 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 | | 0.798503 | | 5 3 | 2 1 | 42 | | -0.469798 | | 5 3 | 3 1 | 43 | | 0.332410 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030041 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2545 % Double Excitation Contribution (+/-): 0.2420 % / 1.5035 % ||T1||/||T2|| : 7.5026 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 | | 0.543669 | | 5 3 | 2 1 | 42 | | 0.767585 | | 5 3 | 3 1 | 43 | | -0.207425 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.035686 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036853 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026424 ******************************************************************************* -------------------------- 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 0.2207217433 6.0061441618 2 0.2413688735 6.5679811527 3 0.7393736326 20.1193799916 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.044937391100348 @@ 8 2 -109.024290260966751 @@ 8 3 -108.526285501841130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0333 % Double Excitation Contribution : 2.9667 % ||T1||/||T2|| : 5.7191 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 | | 0.686308 | | 7 2 | 1 1 | 17 | | -0.686308 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009018 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010529 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008608 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009018 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010529 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008608 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010733 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028128 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016988 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015680 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010973 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008007 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009985 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007894 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.021135 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022937 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016352 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010973 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008752 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011862 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008422 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012206 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008039 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028128 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016988 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015680 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010973 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008007 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011862 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008422 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009985 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007894 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012206 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008039 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010733 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.021135 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022937 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016352 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010973 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008752 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010670 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008502 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020210 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007016 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010562 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007016 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011594 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020210 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011594 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007413 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007946 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010562 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010063 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010063 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020926 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020926 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014120 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014120 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008016 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010670 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008502 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010562 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007016 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010562 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007016 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020210 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011594 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020210 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011594 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007413 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007946 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020926 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010063 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010063 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020926 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014120 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014120 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008016 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010733 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010664 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010973 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007639 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.016265 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.014369 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.009993 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014821 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008758 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007179 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010973 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006894 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007039 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011862 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007269 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007618 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008422 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009272 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020318 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012600 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010733 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.009993 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010973 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006894 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009272 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020318 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.010664 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008758 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012600 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010973 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007639 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007039 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011862 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007269 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007618 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008422 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.016265 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.014369 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014821 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.006890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7565 % Double Excitation Contribution : 4.2435 % ||T1||/||T2|| : 4.7503 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 | | 0.683121 | | 7 2 | 1 1 | 17 | | 0.683121 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047237 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052163 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047237 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8056 % Double Excitation Contribution : 10.1944 % ||T1||/||T2|| : 2.9680 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 | | 0.658027 | | 7 2 | 2 1 | 18 | | 0.658073 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.076222 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.086987 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.076217 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.086992 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.102068 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.079112 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.079108 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.102064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.189532 Printed all double excitations greater than 0.063857 ******************************************************************************* -------------------------- 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 0.1752319629 4.7683042693 2 0.2112749949 5.7490850609 3 0.7373905776 20.0654183197 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.090427171513952 @@ 8 2 -109.054384139521815 @@ 8 3 -108.528268556855835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3151 % Double Excitation Contribution (+/-): 0.0963 % / 0.5886 % ||T1||/||T2|| : 12.0417 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 | | 0.691612 | | 7 2 | 1 1 | 17 | | 0.691612 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004982 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005506 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004620 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004982 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005506 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004620 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007638 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007163 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005363 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005535 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003961 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012703 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008865 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007793 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004035 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007638 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007163 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005363 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005535 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003961 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012703 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003420 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008865 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007793 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004035 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005423 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004263 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010244 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003418 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004031 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003601 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005901 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003692 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004191 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003398 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004034 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003841 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005093 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010918 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003550 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005920 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004910 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003453 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.007135 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006204 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004492 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003321 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010196 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006951 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003761 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005423 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004263 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005093 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003418 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003692 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004191 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003398 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010244 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005901 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004034 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003841 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004031 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003601 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010196 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005920 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004910 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003321 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.007135 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006204 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003453 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004492 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006951 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010918 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003550 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003761 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004843 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005305 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.006549 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005825 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004096 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006783 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004080 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003412 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005695 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003661 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005849 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003650 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003775 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004177 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006690 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003752 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004843 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005305 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004096 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005695 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006690 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004080 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003752 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003661 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005849 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003650 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003775 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004177 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.006549 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003420 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005825 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006783 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9109 % Double Excitation Contribution (+/-): 0.1161 % / 0.9730 % ||T1||/||T2|| : 9.5300 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 | | -0.692609 | | 7 2 | 1 1 | 17 | | 0.692609 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023518 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.026128 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023518 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.026128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3461 % Double Excitation Contribution (+/-): 0.2475 % / 2.4063 % ||T1||/||T2|| : 6.0564 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 | | 0.681110 | | 7 2 | 2 1 | 18 | | 0.681079 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.044174 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.044172 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.033328 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033159 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033160 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.033327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032582 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 : -109.2656591344500043 Iter. 1: Coupled cluster CC3 energy : -109.3106444604203773 Iter. 2: Coupled cluster CC3 energy : -109.3013222042898320 Iter. 3: Coupled cluster CC3 energy : -109.3027735305444139 Iter. 4: Coupled cluster CC3 energy : -109.3030392798015669 Iter. 5: Coupled cluster CC3 energy : -109.3031598418389194 Iter. 6: Coupled cluster CC3 energy : -109.3032212058557349 Iter. 7: Coupled cluster CC3 energy : -109.3032458745382485 Iter. 8: Coupled cluster CC3 energy : -109.3032498556572705 Iter. 9: Coupled cluster CC3 energy : -109.3032509817739140 Iter. 10: Coupled cluster CC3 energy : -109.3032509145308637 Iter. 11: Coupled cluster CC3 energy : -109.3032512529259321 Iter. 12: Coupled cluster CC3 energy : -109.3032512774828859 Iter. 13: Coupled cluster CC3 energy : -109.3032513253972127 Iter. 14: Coupled cluster CC3 energy : -109.3032513289493721 CC3 energy converged to within 0.10D-07 is -109.303251328949 Final 2-norm of the CC vector function: 7.30656106D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8138174922 Total RSTAR energy: -109.2656591345 Total CC3 energy: -109.3032513289 +--------------------------------------------+ ! 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= 0.563058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3480152262 9.4699760307 2 0.4769998943 12.9798273919 3 0.4923288604 13.3969497780 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.955236102762882 @@ 1 2 -108.826251434648086 @@ 1 3 -108.810922468550601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1492 % Double Excitation Contribution : 98.8508 % ||T1||/||T2|| : 0.1078 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 | | 0.031801 | | 2 2 | 1 1 | 55 | | -0.062696 | | 2 2 | 2 1 | 56 | | -0.022031 | | 3 3 | 1 1 | 70 | | -0.062696 | | 3 3 | 2 1 | 71 | | -0.022031 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368664 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368664 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.759243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.021440 Printed all double excitations greater than 0.198847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3930 % Double Excitation Contribution : 99.6070 % ||T1||/||T2|| : 0.0628 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 | | -0.022716 | | 2 2 | 1 1 | 55 | | -0.035657 | | 2 2 | 2 1 | 56 | | -0.012552 | | 3 3 | 1 1 | 70 | | 0.035657 | | 3 3 | 2 1 | 71 | | 0.012552 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.264936 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.264936 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.585879 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.585879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.012538 Printed all double excitations greater than 0.199607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7490 % Double Excitation Contribution : 89.2510 % ||T1||/||T2|| : 0.3470 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 | | 0.217575 | | 3 3 | 1 1 | 70 | | -0.217575 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.455917 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.455917 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.252372 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.252372 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.330800 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.330800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.065571 Printed all double excitations greater than 0.188945 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= 0.492329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350258 9.531000 2 0.479996 13.061359 3 0.494443 13.454482 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= 0.494443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350195 9.529291 2 0.479912 13.059069 3 0.494385 13.452911 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.808865936392138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1627 % Double Excitation Contribution : 98.8373 % ||T1||/||T2|| : 0.1085 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 | | 0.031549 | | 2 2 | 1 1 | 55 | | -0.063134 | | 2 2 | 2 1 | 56 | | -0.022165 | | 3 3 | 1 1 | 70 | | -0.063134 | | 3 3 | 2 1 | 71 | | -0.022165 | | 5 5 | 1 1 | 85 | | 0.021680 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368764 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368764 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.021566 Printed all double excitations greater than 0.198834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3814 % Double Excitation Contribution : 99.6186 % ||T1||/||T2|| : 0.0619 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 | | -0.021921 | | 2 2 | 1 1 | 55 | | -0.035349 | | 3 3 | 1 1 | 70 | | 0.035349 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.253163 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.253163 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.592358 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.592358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.012351 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4346 % Double Excitation Contribution : 88.5654 % ||T1||/||T2|| : 0.3593 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 | | 0.224754 | | 3 3 | 1 1 | 70 | | -0.224754 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.462187 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.462187 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.247719 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.247719 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.319740 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.319740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.067630 Printed all double excitations greater than 0.188218 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= 0.479912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350640 9.541397 2 0.480503 13.075147 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= 0.480503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350623 9.540924 2 0.480480 13.074527 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.822771288418039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1643 % Double Excitation Contribution : 98.8357 % ||T1||/||T2|| : 0.1085 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 | | 0.031525 | | 2 2 | 1 1 | 55 | | -0.063180 | | 2 2 | 2 1 | 56 | | -0.022196 | | 3 3 | 1 1 | 70 | | -0.063180 | | 3 3 | 2 1 | 71 | | -0.022196 | | 5 5 | 1 1 | 85 | | 0.021698 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368778 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368778 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.021580 Printed all double excitations greater than 0.198832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3821 % Double Excitation Contribution : 99.6179 % ||T1||/||T2|| : 0.0619 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 | | -0.021785 | | 2 2 | 1 1 | 55 | | -0.035451 | | 3 3 | 1 1 | 70 | | 0.035451 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.251125 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.251125 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.593271 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.593271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.012363 Printed all double excitations greater than 0.199618 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354444 9.644900 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354339 9.642065 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354342 9.642142 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.948909116740609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1880 % Double Excitation Contribution : 98.8120 % ||T1||/||T2|| : 0.1096 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 | | 0.031130 | | 2 2 | 1 1 | 55 | | -0.063935 | | 2 2 | 2 1 | 56 | | -0.022423 | | 3 3 | 1 1 | 70 | | -0.063935 | | 3 3 | 2 1 | 71 | | -0.022423 | | 5 5 | 1 1 | 85 | | 0.022179 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368979 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368979 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.021799 Printed all double excitations greater than 0.198808 -------------------------- 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= 0.597951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3493872452 9.5073105663 2 0.5178714108 14.0919979298 3 0.5193384444 14.1319179448 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.953864083781383 @@ 1 2 -108.785379918179828 @@ 1 3 -108.783912884576949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4195 % Double Excitation Contribution (+/-): 0.0721 % / 99.5084 % ||T1||/||T2|| : 0.0649 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 | | 0.041074 | | 3 3 | 1 1 | 70 | | -0.041074 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.012954 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8546 % Double Excitation Contribution (+/-): 5.9983 % / 74.1471 % ||T1||/||T2|| : 0.4977 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 | | -0.297591 | | 3 3 | 1 1 | 70 | | 0.297591 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.820168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.089117 Printed all double excitations greater than 0.179048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6632 % Double Excitation Contribution (+/-): 53.9859 % / 7.3509 % ||T1||/||T2|| : 0.7939 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 | | 0.577788 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.695408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.124359 Printed all double excitations greater than 0.156636 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 3 5.21894528D-01 1.81701044D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52189453 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.817010D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21922749D-01 1.64919738D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52192275 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.649197D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.22040889D-01 3.11440603D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52204089 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.114406D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21990430D-01 2.01943386D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52199043 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.019434D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21952191D-01 1.37712983D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52195219 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.377130D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21958871D-01 1.80774401D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52195887 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.807744D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21960748D-01 1.65581440D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52196075 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.655814D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21959566D-01 1.50564732D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52195957 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.505647D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21960278D-01 1.48315574D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52196028 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.483156D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 5.21960609D-01 1.50680401D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35185915 2 0.52071277 3 0.52196061 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.506804D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. CC3 excitation energies with Omega= 0.519338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351859 9.574574 2 0.520713 14.169315 3 0.521961 14.203271 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= 0.521961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351779 9.572384 2 0.520622 14.166849 3 0.521897 14.201538 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.781354406652540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4230 % Double Excitation Contribution (+/-): 0.0721 % / 99.5049 % ||T1||/||T2|| : 0.0652 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 | | 0.041262 | | 3 3 | 1 1 | 70 | | -0.041262 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.013008 Printed all double excitations greater than 0.199577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2968 % Double Excitation Contribution (+/-): 5.8702 % / 72.8330 % ||T1||/||T2|| : 0.5202 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 | | -0.309103 | | 3 3 | 1 1 | 70 | | 0.309103 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.092297 Printed all double excitations greater than 0.177430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8543 % Double Excitation Contribution (+/-): 10.9470 % / 2.1987 % ||T1||/||T2|| : 2.5704 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 | | -0.873519 | | 2 2 | 1 1 | 55 | | -0.193877 | | 3 3 | 1 1 | 70 | | -0.193877 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.307942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.186391 Printed all double excitations greater than 0.072514 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= 0.520622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351820 9.573502 2 0.520656 14.167779 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.782595028340879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4231 % Double Excitation Contribution (+/-): 0.0721 % / 99.5049 % ||T1||/||T2|| : 0.0652 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 | | 0.041264 | | 3 3 | 1 1 | 70 | | -0.041264 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.013009 Printed all double excitations greater than 0.199576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2967 % Double Excitation Contribution (+/-): 5.8702 % / 72.8330 % ||T1||/||T2|| : 0.5202 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 | | -0.309103 | | 3 3 | 1 1 | 70 | | 0.309103 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.092297 Printed all double excitations greater than 0.177430 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356706 9.706470 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356572 9.702816 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356576 9.702917 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.946675685435778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4301 % Double Excitation Contribution (+/-): 0.0720 % / 99.4978 % ||T1||/||T2|| : 0.0657 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 | | 0.041647 | | 3 3 | 1 1 | 70 | | -0.041647 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.013117 Printed all double excitations greater than 0.199569 ******************************************************************************* -------------------------- 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= 0.580505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800734757 10.3423253766 2 0.4962192243 13.5028119661 3 0.5217953179 14.1987728737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.923177853202318 @@ 2 2 -108.807032104603266 @@ 2 3 -108.781456011074482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9623 % Double Excitation Contribution : 71.0377 % ||T1||/||T2|| : 0.6385 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 | | 0.521206 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215015 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.616978 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.107633 Printed all double excitations greater than 0.168568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7468 % Double Excitation Contribution : 73.2532 % ||T1||/||T2|| : 0.6043 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 | | 0.496555 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.657641 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.442816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.103435 Printed all double excitations greater than 0.171176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3191 % Double Excitation Contribution : 41.6809 % ||T1||/||T2|| : 1.1829 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 | | 0.531244 | | 6 5 | 1 1 | 66 | | -0.527611 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.236445 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.305238 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.414921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.152734 Printed all double excitations greater than 0.129122 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= 0.521795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382032 10.395611 2 0.498264 13.558446 3 0.523410 14.242698 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= 0.523410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381975 10.394077 2 0.498218 13.557205 3 0.523372 14.241667 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.779879675898300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6845 % Double Excitation Contribution : 70.3155 % ||T1||/||T2|| : 0.6497 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 | | 0.527781 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.214217 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.614122 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.458076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.108967 Printed all double excitations greater than 0.167709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8769 % Double Excitation Contribution : 72.1231 % ||T1||/||T2|| : 0.6217 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 | | 0.507220 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.647674 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.449484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.105597 Printed all double excitations greater than 0.169851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8546 % Double Excitation Contribution : 40.1454 % ||T1||/||T2|| : 1.2210 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 | | 0.563850 | | 6 5 | 1 1 | 66 | | -0.508161 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.224775 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.303964 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.407535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.154732 Printed all double excitations greater than 0.126721 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= 0.498218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382786 10.416134 2 0.499056 13.580017 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= 0.499056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382757 10.415353 2 0.499034 13.579401 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.804217498250367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9845 % Double Excitation Contribution : 70.0155 % ||T1||/||T2|| : 0.6544 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 | | 0.530493 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213911 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.612941 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.456587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.109516 Printed all double excitations greater than 0.167351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3421 % Double Excitation Contribution : 71.6579 % ||T1||/||T2|| : 0.6289 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 | | 0.511658 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.643404 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.452232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.106475 Printed all double excitations greater than 0.169302 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386238 10.510062 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386144 10.507505 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.917107623810566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3130 % Double Excitation Contribution : 68.6870 % ||T1||/||T2|| : 0.6752 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 | | 0.542330 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212514 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.607693 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.449923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.111916 Printed all double excitations greater than 0.165755 ******************************************************************************* -------------------------- 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= 0.534696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3634620019 9.8903041799 2 0.3837626275 10.4427123023 3 0.4396110045 11.9624239469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.939789327033395 @@ 2 2 -108.919488701450945 @@ 2 3 -108.863640324428715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9920 % Double Excitation Contribution (+/-): 0.1910 % / 15.8169 % ||T1||/||T2|| : 2.2906 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 | | 0.897679 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210016 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.292367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.183294 Printed all double excitations greater than 0.080020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5814 % Double Excitation Contribution (+/-): 18.6356 % / 67.7830 % ||T1||/||T2|| : 0.3964 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 | | 0.126019 | | 6 5 | 1 1 | 66 | | 0.326984 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.414599 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204905 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.586064 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.484086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.073706 Printed all double excitations greater than 0.185923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3376 % Double Excitation Contribution (+/-): 23.8518 % / 27.8106 % ||T1||/||T2|| : 0.9673 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 | | 0.675257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.472004 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.322269 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.367206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.139050 Printed all double excitations greater than 0.143753 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= 0.439611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365157 9.936426 2 0.387606 10.547288 3 0.443271 12.062030 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= 0.443271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365109 9.935121 2 0.387462 10.543388 3 0.443135 12.058310 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= 0.443135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365111 9.935163 2 0.387467 10.543526 3 0.443140 12.058444 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.860111661737633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5262 % Double Excitation Contribution (+/-): 0.1783 % / 14.2955 % ||T1||/||T2|| : 2.4308 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 | | 0.905952 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205904 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.272556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.184961 Printed all double excitations greater than 0.076089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9103 % Double Excitation Contribution (+/-): 18.2285 % / 69.8612 % ||T1||/||T2|| : 0.3677 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 | | 0.130940 | | 6 5 | 1 1 | 66 | | 0.299031 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.409868 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.189508 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.590379 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.504277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.069023 Printed all double excitations greater than 0.187712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5774 % Double Excitation Contribution (+/-): 24.9575 % / 29.4652 % ||T1||/||T2|| : 0.9151 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 | | 0.655309 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.482741 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.339090 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.375098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.135022 Printed all double excitations greater than 0.147543 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= 0.387467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365992 9.959149 2 0.389597 10.601465 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= 0.389597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365982 9.958876 2 0.389523 10.599464 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.913728174618925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2838 % Double Excitation Contribution (+/-): 0.1740 % / 13.5422 % ||T1||/||T2|| : 2.5081 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 | | 0.910003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.203307 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.262354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.185778 Printed all double excitations greater than 0.074071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1769 % Double Excitation Contribution (+/-): 17.9880 % / 70.8351 % ||T1||/||T2|| : 0.3547 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 | | 0.133414 | | 6 5 | 1 1 | 66 | | 0.285676 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.407055 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.592087 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.513840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.066864 Printed all double excitations greater than 0.188492 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366317 9.967989 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366316 9.967957 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 -108.936935642027890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5734 % Double Excitation Contribution (+/-): 0.1719 % / 13.2547 % ||T1||/||T2|| : 2.5393 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 | | 0.911551 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.202399 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.258284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.186090 Printed all double excitations greater than 0.073285 ******************************************************************************* -------------------------- 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= 0.580505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800734757 10.3423253766 2 0.4962192243 13.5028119661 3 0.5217953179 14.1987728737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.923177853202318 @@ 3 2 -108.807032104603266 @@ 3 3 -108.781456011074482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9623 % Double Excitation Contribution : 71.0377 % ||T1||/||T2|| : 0.6385 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 | | 0.521206 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.616978 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215015 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.107633 Printed all double excitations greater than 0.168568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7468 % Double Excitation Contribution : 73.2532 % ||T1||/||T2|| : 0.6043 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 | | 0.496555 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.442816 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.657641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.103435 Printed all double excitations greater than 0.171176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3191 % Double Excitation Contribution : 41.6809 % ||T1||/||T2|| : 1.1829 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 | | 0.531244 | | 7 5 | 1 1 | 66 | | -0.527611 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.305238 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.236445 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.414921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.152734 Printed all double excitations greater than 0.129122 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= 0.521795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382032 10.395611 2 0.498264 13.558446 3 0.523410 14.242698 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= 0.523410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381975 10.394077 2 0.498218 13.557205 3 0.523372 14.241667 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.779879675898300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6845 % Double Excitation Contribution : 70.3155 % ||T1||/||T2|| : 0.6497 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 | | 0.527781 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.614122 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.214217 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.458076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.108967 Printed all double excitations greater than 0.167709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8769 % Double Excitation Contribution : 72.1231 % ||T1||/||T2|| : 0.6217 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 | | 0.507220 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.449484 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.647674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.105597 Printed all double excitations greater than 0.169851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8546 % Double Excitation Contribution : 40.1454 % ||T1||/||T2|| : 1.2210 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 | | 0.563850 | | 7 5 | 1 1 | 66 | | -0.508161 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.303964 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.224775 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.407535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.154732 Printed all double excitations greater than 0.126721 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= 0.498218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382786 10.416134 2 0.499056 13.580017 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= 0.499056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382757 10.415353 2 0.499034 13.579401 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.804217498250367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9845 % Double Excitation Contribution : 70.0155 % ||T1||/||T2|| : 0.6544 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 | | 0.530493 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.612941 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213911 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.456587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.109516 Printed all double excitations greater than 0.167351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3421 % Double Excitation Contribution : 71.6579 % ||T1||/||T2|| : 0.6289 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 | | 0.511658 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.452232 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.643404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.106475 Printed all double excitations greater than 0.169302 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386238 10.510062 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386144 10.507505 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.917107623810580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3130 % Double Excitation Contribution : 68.6870 % ||T1||/||T2|| : 0.6752 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 | | 0.542330 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.607693 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212514 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.449923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.111916 Printed all double excitations greater than 0.165755 ******************************************************************************* -------------------------- 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= 0.534696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3634620019 9.8903041799 2 0.3837626275 10.4427123023 3 0.4396110045 11.9624239469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.939789327033395 @@ 3 2 -108.919488701450945 @@ 3 3 -108.863640324428729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9920 % Double Excitation Contribution (+/-): 0.1910 % / 15.8169 % ||T1||/||T2|| : 2.2906 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 | | 0.897679 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210016 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.292367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.183294 Printed all double excitations greater than 0.080020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5814 % Double Excitation Contribution (+/-): 18.6356 % / 67.7830 % ||T1||/||T2|| : 0.3964 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 | | 0.126019 | | 7 5 | 1 1 | 66 | | 0.326984 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.586064 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204905 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.414599 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.484086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.073706 Printed all double excitations greater than 0.185923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3376 % Double Excitation Contribution (+/-): 23.8518 % / 27.8106 % ||T1||/||T2|| : 0.9673 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 | | 0.675257 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.322269 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.472004 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.367206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.139050 Printed all double excitations greater than 0.143753 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= 0.439611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365157 9.936426 2 0.387606 10.547288 3 0.443271 12.062030 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= 0.443271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365109 9.935121 2 0.387462 10.543388 3 0.443135 12.058310 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= 0.443135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365111 9.935163 2 0.387467 10.543526 3 0.443140 12.058444 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.860111661737633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5262 % Double Excitation Contribution (+/-): 0.1783 % / 14.2955 % ||T1||/||T2|| : 2.4308 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 | | 0.905952 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205904 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.272556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.184961 Printed all double excitations greater than 0.076089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9103 % Double Excitation Contribution (+/-): 18.2285 % / 69.8612 % ||T1||/||T2|| : 0.3677 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 | | 0.130940 | | 7 5 | 1 1 | 66 | | 0.299031 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.590379 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.189508 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.409868 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.504277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.069023 Printed all double excitations greater than 0.187712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5774 % Double Excitation Contribution (+/-): 24.9575 % / 29.4652 % ||T1||/||T2|| : 0.9151 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 | | 0.655309 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.339090 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.482741 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.375098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.135022 Printed all double excitations greater than 0.147543 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= 0.387467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365992 9.959149 2 0.389597 10.601465 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= 0.389597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365982 9.958876 2 0.389523 10.599464 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.913728174618925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2838 % Double Excitation Contribution (+/-): 0.1740 % / 13.5422 % ||T1||/||T2|| : 2.5081 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 | | 0.910003 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.203307 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.262354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.185778 Printed all double excitations greater than 0.074071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1769 % Double Excitation Contribution (+/-): 17.9880 % / 70.8351 % ||T1||/||T2|| : 0.3547 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 | | 0.133414 | | 7 5 | 1 1 | 66 | | 0.285676 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.592087 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.407055 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.513840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.066864 Printed all double excitations greater than 0.188492 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366317 9.967989 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366316 9.967957 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 -108.936935642027890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5734 % Double Excitation Contribution (+/-): 0.1719 % / 13.2547 % ||T1||/||T2|| : 2.5393 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 | | 0.911551 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.202399 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.258284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.186090 Printed all double excitations greater than 0.073285 ******************************************************************************* -------------------------- 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= 0.576539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160886418 11.3223478985 2 0.4764047273 12.9636320740 3 0.4919122402 13.3856129660 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.887162687111555 @@ 4 2 -108.826846601648739 @@ 4 3 -108.811339088735565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 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 | | 0.011413 | | 2 3 | 11 1 | 42 | | 0.003620 | | 3 2 | 4 1 | 20 | | -0.011413 | | 3 2 | 11 1 | 27 | | -0.003620 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484896 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484896 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484896 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.003400 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2084 % Double Excitation Contribution : 99.7916 % ||T1||/||T2|| : 0.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.025929 | | 2 3 | 2 1 | 33 | | 0.009169 | | 3 2 | 1 1 | 17 | | 0.025929 | | 3 2 | 2 1 | 18 | | 0.009169 | | 4 1 | 1 2 | 9 | | 0.016614 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.388352 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.293925 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.555320 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.555320 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.293925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.009131 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9980 % Double Excitation Contribution : 94.0020 % ||T1||/||T2|| : 0.2526 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 | | 0.162476 | | 3 2 | 1 1 | 17 | | 0.162476 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.380776 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.592081 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.592081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.048982 Printed all double excitations greater than 0.193909 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= 0.491912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418535 11.388903 2 0.480014 13.061845 3 0.494456 13.454828 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= 0.494456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418463 11.386950 2 0.479911 13.059037 3 0.494382 13.452826 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.808869064089720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||T1||/||T2|| : 0.0170 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 | | 0.011429 | | 2 3 | 11 1 | 42 | | 0.003622 | | 3 2 | 4 1 | 20 | | -0.011429 | | 3 2 | 11 1 | 27 | | -0.003622 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484835 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484835 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484835 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.003404 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2017 % Double Excitation Contribution : 99.7983 % ||T1||/||T2|| : 0.0450 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 | | 0.025712 | | 3 2 | 1 1 | 17 | | 0.025712 | | 4 1 | 1 2 | 9 | | 0.015923 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.367770 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.303297 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557221 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557221 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.303297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.008981 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4982 % Double Excitation Contribution : 93.5018 % ||T1||/||T2|| : 0.2636 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 | | 0.169433 | | 3 2 | 1 1 | 17 | | 0.169433 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.373321 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.589378 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.589378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.050983 Printed all double excitations greater than 0.193393 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= 0.479911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418871 11.398047 2 0.480502 13.075123 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= 0.480502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418854 11.397597 2 0.480478 13.074482 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.822772959390093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||T1||/||T2|| : 0.0170 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 | | 0.011430 | | 2 3 | 11 1 | 42 | | 0.003623 | | 3 2 | 4 1 | 20 | | -0.011430 | | 3 2 | 11 1 | 27 | | -0.003623 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484829 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484829 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484829 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.003405 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2012 % Double Excitation Contribution : 99.7988 % ||T1||/||T2|| : 0.0449 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 | | 0.025717 | | 3 2 | 1 1 | 17 | | 0.025717 | | 4 1 | 1 2 | 9 | | 0.015821 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.364809 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.304270 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557643 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557643 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.304270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.008972 Printed all double excitations greater than 0.199799 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420540 11.443463 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420494 11.442228 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.882757167504892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0291 % Double Excitation Contribution : 99.9709 % ||T1||/||T2|| : 0.0170 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 | | 0.011445 | | 2 3 | 11 1 | 42 | | 0.003625 | | 3 2 | 4 1 | 20 | | -0.011445 | | 3 2 | 11 1 | 27 | | -0.003625 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484791 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484791 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484791 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.003409 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.583999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3498359609 9.5195207435 2 0.4014210238 10.9232217072 3 0.4817373503 13.1087401263 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.953415368011562 @@ 4 2 -108.901830305198530 @@ 4 3 -108.821513978684379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4200 % Double Excitation Contribution (+/-): 0.0721 % / 99.5079 % ||T1||/||T2|| : 0.0649 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 | | -0.041100 | | 3 2 | 1 1 | 17 | | -0.041100 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484013 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477268 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477268 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.012962 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4514 % Double Excitation Contribution (+/-): 0.2085 % / 98.3401 % ||T1||/||T2|| : 0.1214 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 | | 0.080078 | | 3 2 | 1 1 | 17 | | -0.080078 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470561 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.478338 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.478338 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.470561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.024095 Printed all double excitations greater than 0.198543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6422 % Double Excitation Contribution (+/-): 1.1515 % / 96.2064 % ||T1||/||T2|| : 0.1647 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 | | -0.105650 | | 2 3 | 2 1 | 33 | | -0.034826 | | 3 2 | 1 1 | 17 | | 0.105650 | | 3 2 | 2 1 | 18 | | 0.034826 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.863820 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230454 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.032509 Printed all double excitations greater than 0.197340 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= 0.481737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352994 9.605451 2 0.405141 11.024436 3 0.486545 13.239573 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= 0.486545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352851 9.601563 2 0.404973 11.019873 3 0.486329 13.233682 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= 0.486329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352857 9.601740 2 0.404980 11.020078 3 0.486338 13.233939 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.816912991152620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4241 % Double Excitation Contribution (+/-): 0.0720 % / 99.5039 % ||T1||/||T2|| : 0.0653 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 | | -0.041321 | | 3 2 | 1 1 | 17 | | -0.041321 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484029 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477100 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477100 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.013025 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4931 % Double Excitation Contribution (+/-): 0.2055 % / 98.3014 % ||T1||/||T2|| : 0.1231 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 | | 0.081233 | | 3 2 | 1 1 | 17 | | -0.081233 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472508 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477216 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.477216 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.024439 Printed all double excitations greater than 0.198501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0111 % Double Excitation Contribution (+/-): 1.1997 % / 95.7892 % ||T1||/||T2|| : 0.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.113298 | | 2 3 | 2 1 | 33 | | -0.036156 | | 3 2 | 1 1 | 17 | | 0.113298 | | 3 2 | 2 1 | 18 | | 0.036156 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.859108 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230070 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.034705 Printed all double excitations greater than 0.196966 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= 0.404980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355225 9.666156 2 0.407734 11.095003 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= 0.407734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355146 9.664028 2 0.407645 11.092585 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.895606328856246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4274 % Double Excitation Contribution (+/-): 0.0720 % / 99.5005 % ||T1||/||T2|| : 0.0655 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 | | -0.041501 | | 3 2 | 1 1 | 17 | | -0.041501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484060 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476958 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476958 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.013075 Printed all double excitations greater than 0.199572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5273 % Double Excitation Contribution (+/-): 0.2036 % / 98.2692 % ||T1||/||T2|| : 0.1245 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 | | 0.082171 | | 3 2 | 1 1 | 17 | | -0.082171 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473943 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476303 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.476303 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.024717 Printed all double excitations greater than 0.198467 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356614 9.703971 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356574 9.702872 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.946677317830861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4293 % Double Excitation Contribution (+/-): 0.0721 % / 99.4986 % ||T1||/||T2|| : 0.0657 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 | | -0.041603 | | 3 2 | 1 1 | 17 | | -0.041603 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484080 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476877 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476877 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.013105 Printed all double excitations greater than 0.199570 ******************************************************************************* -------------------------- 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= 0.565961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246464780 6.1129416246 2 0.3483155540 9.4781483655 3 0.5438897653 14.7999933717 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.078604850937921 @@ 5 2 -108.954935774976192 @@ 5 3 -108.759361563639203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7636 % Double Excitation Contribution : 4.2364 % ||T1||/||T2|| : 4.7545 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 | | 0.685392 | | 7 3 | 1 1 | 73 | | -0.685392 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057707 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060072 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057707 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2512 % Double Excitation Contribution : 3.7488 % ||T1||/||T2|| : 5.0670 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 | | 0.294396 | | 6 2 | 1 1 | 57 | | 0.628133 | | 7 3 | 1 1 | 73 | | 0.628133 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057915 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4912 % Double Excitation Contribution : 7.5088 % ||T1||/||T2|| : 3.5097 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 | | 0.912461 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068665 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067231 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087792 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087792 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057645 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.192345 Printed all double excitations greater than 0.054804 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= 0.543890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225134 6.126217 2 0.349694 9.515669 3 0.544174 14.807727 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= 0.544174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225128 6.126057 2 0.349679 9.515238 3 0.544171 14.807641 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.759080506274572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7630 % Double Excitation Contribution : 4.2370 % ||T1||/||T2|| : 4.7541 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 | | 0.685368 | | 7 3 | 1 1 | 73 | | -0.685368 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057587 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060002 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057587 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution : 3.7568 % ||T1||/||T2|| : 5.0614 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 | | -0.196766 | | 5 1 | 2 2 | 30 | | 0.295819 | | 6 2 | 1 1 | 57 | | 0.627360 | | 7 3 | 1 1 | 73 | | 0.627360 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057870 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5091 % Double Excitation Contribution : 7.4909 % ||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 | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.912351 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068568 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067173 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087656 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087656 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057564 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 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= 0.349679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228915 6.229098 2 0.359854 9.792115 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= 0.359854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228738 6.224268 2 0.359395 9.779648 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= 0.359395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228745 6.224478 2 0.359414 9.780160 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.943837049800990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7594 % Double Excitation Contribution : 4.2406 % ||T1||/||T2|| : 4.7520 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 | | 0.685183 | | 7 3 | 1 1 | 73 | | -0.685183 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056638 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059498 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056638 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1861 % Double Excitation Contribution : 3.8139 % ||T1||/||T2|| : 5.0219 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 | | -0.210624 | | 5 1 | 2 2 | 30 | | 0.306021 | | 6 2 | 1 1 | 57 | | 0.621560 | | 7 3 | 1 1 | 73 | | 0.621560 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057483 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039058 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230892 6.282898 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230861 6.282039 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.072390622053618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7593 % Double Excitation Contribution : 4.2407 % ||T1||/||T2|| : 4.7519 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 | | 0.685088 | | 7 3 | 1 1 | 73 | | -0.685088 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056079 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059171 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056079 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041186 ******************************************************************************* -------------------------- 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= 0.482838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1228924154 3.3440727321 2 0.1692060366 4.6043304723 3 0.4750864501 12.9277599264 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.180358913543458 @@ 5 2 -109.134045292359460 @@ 5 3 -108.828164878857322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3248 % Double Excitation Contribution (+/-): 0.1693 % / 0.5059 % ||T1||/||T2|| : 12.1283 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 | | 0.690292 | | 7 3 | 1 1 | 73 | | 0.690292 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010657 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004423 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004135 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004045 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004045 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010657 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004423 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004135 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1124 % / 0.6036 % ||T1||/||T2|| : 11.7752 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 | | -0.693611 | | 7 3 | 1 1 | 73 | | 0.693611 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005463 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004426 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005463 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004426 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009948 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004462 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008564 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012066 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007180 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005215 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004770 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009884 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003980 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004965 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004018 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004109 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004284 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008564 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004378 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012066 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004179 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007180 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009884 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004965 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004018 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004109 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004284 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005215 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009948 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004462 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004770 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003980 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005556 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003738 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010988 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004393 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003714 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003449 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004276 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003730 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004497 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012339 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003931 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005120 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004844 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008461 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007014 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003405 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010964 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003511 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003955 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003714 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004497 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004156 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005556 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003738 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010988 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004393 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004276 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003730 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003449 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003511 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005120 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003405 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004844 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008461 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007014 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010964 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012339 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003931 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003955 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005259 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005740 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007147 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005770 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004889 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006348 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004342 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005259 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005740 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007147 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004378 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004179 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005770 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004889 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006348 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8620 % Double Excitation Contribution (+/-): 0.3201 % / 1.8179 % ||T1||/||T2|| : 6.7655 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 | | 0.817515 | | 5 1 | 2 2 | 30 | | -0.461174 | | 5 1 | 3 2 | 31 | | 0.296860 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039147 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039147 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040401 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029244 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= 0.475086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122944 3.345473 2 0.169322 4.607491 3 0.475133 12.929015 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.828118770815479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3248 % Double Excitation Contribution (+/-): 0.1693 % / 0.5059 % ||T1||/||T2|| : 12.1283 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 | | 0.690292 | | 7 3 | 1 1 | 73 | | 0.690292 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010656 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004422 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004136 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004044 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004044 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010656 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004422 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004136 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2841 % Double Excitation Contribution (+/-): 0.1124 % / 0.6035 % ||T1||/||T2|| : 11.7768 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 | | -0.693606 | | 7 3 | 1 1 | 73 | | 0.693606 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005464 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004427 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005464 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004427 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009939 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004460 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008568 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012079 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007188 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005219 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004766 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009879 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003977 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004964 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004017 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004108 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004283 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008568 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004374 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012079 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004177 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007188 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009879 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004964 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004017 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004108 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004283 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005219 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009939 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004766 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003977 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005555 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003737 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010984 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004392 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003715 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003448 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004275 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003728 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004498 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012333 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003929 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005118 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004835 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008454 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007012 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003404 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010960 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003510 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003954 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003715 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004498 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004154 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005555 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003737 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010984 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004392 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004275 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003728 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003448 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003510 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005118 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003404 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004835 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008454 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007012 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010960 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012333 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003929 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003954 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005258 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005738 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007140 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005768 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004887 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006346 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004341 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005258 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005738 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007140 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004374 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004177 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005768 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004887 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006346 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8631 % Double Excitation Contribution (+/-): 0.3199 % / 1.8169 % ||T1||/||T2|| : 6.7674 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 | | 0.817521 | | 5 1 | 2 2 | 30 | | -0.461173 | | 5 1 | 3 2 | 31 | | 0.296869 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039132 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039132 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040386 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029236 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= 0.169322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124896 3.398599 2 0.173090 4.710025 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= 0.173090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124878 3.398101 2 0.173053 4.709007 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.130198482766275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3313 % Double Excitation Contribution (+/-): 0.1685 % / 0.5002 % ||T1||/||T2|| : 12.1878 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 | | 0.690049 | | 7 3 | 1 1 | 73 | | 0.690049 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004924 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005659 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004924 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005659 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010508 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004848 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008084 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004429 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004277 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004110 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004170 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003900 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003900 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004170 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004214 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008084 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008678 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004855 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004429 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007027 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005373 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003779 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003384 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003719 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010508 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004848 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004277 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004110 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005888 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005973 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003788 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003593 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005973 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003593 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010845 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004372 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006054 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010845 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006054 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003277 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004905 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003587 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003943 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004180 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004306 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012067 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003960 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004064 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008100 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006795 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011066 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007244 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003342 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011066 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007244 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006897 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003960 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003788 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003520 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003966 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005888 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010845 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003593 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004180 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004306 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005973 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003788 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003593 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006054 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010845 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004372 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006054 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004905 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003587 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003277 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003943 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005973 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011066 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007244 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006897 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003342 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003960 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003788 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004064 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008100 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006795 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011066 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007244 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012067 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003960 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003520 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003966 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004214 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008678 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004855 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003719 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007027 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005373 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003779 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2858 % Double Excitation Contribution (+/-): 0.1106 % / 0.6035 % ||T1||/||T2|| : 11.7909 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 | | -0.693371 | | 7 3 | 1 1 | 73 | | 0.693371 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004809 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005489 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004457 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004809 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005489 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004457 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009793 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004382 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009004 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012429 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007496 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005359 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004609 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009826 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006919 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003945 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004955 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004004 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004074 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004254 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004003 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004003 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005155 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009004 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004289 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012429 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004064 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007496 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009826 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006919 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004955 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004004 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004074 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004254 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005359 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009793 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004382 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004609 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003945 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005614 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004337 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005510 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003735 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003415 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010924 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004383 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003477 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006077 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003723 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003438 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004252 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003683 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003842 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004465 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004106 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012219 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003903 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005927 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005116 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004579 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008348 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006959 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003396 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010897 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007156 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003504 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003944 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005614 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004337 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003723 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004465 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004106 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005510 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003735 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003415 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010924 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004383 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003477 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006077 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004252 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003683 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003438 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003842 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003504 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005927 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005116 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003396 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004579 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008348 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006959 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010897 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007156 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012219 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003903 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003944 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005234 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005712 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007054 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005761 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004861 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006315 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004334 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005234 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005712 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005155 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007054 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004289 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004064 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005761 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004861 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006315 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125145 3.405373 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125144 3.405339 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 -109.178107407034489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1683 % / 0.4994 % ||T1||/||T2|| : 12.1970 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 | | 0.690028 | | 7 3 | 1 1 | 73 | | 0.690028 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004921 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005660 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004921 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005660 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010486 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004837 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008060 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004417 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004265 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004106 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004163 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003883 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003883 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004163 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004221 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008060 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008686 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004862 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004417 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007009 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005363 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003774 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003377 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003724 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010486 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004837 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004265 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004106 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005885 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005969 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003594 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005969 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003594 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010836 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004370 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006053 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010836 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006053 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003275 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004898 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003583 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003942 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004174 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004298 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012049 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003955 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004046 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008087 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006787 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011059 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007242 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003339 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011059 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007242 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006890 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003958 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003786 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003519 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003964 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005885 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010836 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003594 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004174 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004298 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005969 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003594 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006053 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010836 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004370 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006053 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004898 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003583 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003275 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003942 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005969 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011059 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007242 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006890 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003339 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003958 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003786 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004046 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008087 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006787 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011059 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007242 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012049 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003955 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003519 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003964 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004221 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008686 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004862 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003724 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007009 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005363 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003774 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 ******************************************************************************* -------------------------- 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= 0.669035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287415860 6.2243751803 2 0.5060279153 13.7697200231 3 0.6273049523 17.0698360744 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.074509742989932 @@ 6 2 -108.797223413691412 @@ 6 3 -108.675946376629113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9617 % Double Excitation Contribution : 7.0383 % ||T1||/||T2|| : 3.6343 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 | | 0.951883 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149454 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091389 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192833 Printed all double excitations greater than 0.053060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6287 % Double Excitation Contribution : 6.3713 % ||T1||/||T2|| : 3.8335 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 | | 0.864435 | | 5 2 | 2 1 | 34 | | -0.337171 | | 5 2 | 3 1 | 35 | | 0.246173 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112811 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053173 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5369 % Double Excitation Contribution : 65.4631 % ||T1||/||T2|| : 0.7263 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 | | 0.202179 | | 6 1 | 1 1 | 1 | | -0.506902 | | 6 1 | 1 2 | 17 | | 0.119572 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.588277 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.211730 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.432588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.117536 Printed all double excitations greater than 0.161818 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= 0.627305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229226 6.237555 2 0.506867 13.792560 3 0.629058 17.117543 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= 0.629058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229207 6.237042 2 0.506835 13.791682 3 0.628986 17.115589 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.674264991873983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9831 % Double Excitation Contribution : 7.0169 % ||T1||/||T2|| : 3.6402 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 | | 0.951970 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149236 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091236 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192855 Printed all double excitations greater than 0.052979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6673 % Double Excitation Contribution : 6.3327 % ||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 | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.864346 | | 5 2 | 2 1 | 34 | | -0.337700 | | 5 2 | 3 1 | 35 | | 0.246580 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111880 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053047 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9016 % Double Excitation Contribution : 65.0984 % ||T1||/||T2|| : 0.7322 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 | | 0.203009 | | 6 1 | 1 1 | 1 | | -0.509165 | | 6 1 | 1 2 | 17 | | 0.119685 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.586413 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.210384 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.118155 Printed all double excitations greater than 0.161367 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= 0.506835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230511 6.272525 2 0.509066 13.852393 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= 0.509066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230490 6.271952 2 0.509030 13.851415 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.794221178178006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0442 % Double Excitation Contribution : 6.9558 % ||T1||/||T2|| : 3.6574 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 | | 0.952225 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.148580 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.090779 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7698 % Double Excitation Contribution : 6.2302 % ||T1||/||T2|| : 3.8796 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 | | 0.864096 | | 5 2 | 2 1 | 34 | | -0.339169 | | 5 2 | 3 1 | 35 | | 0.247624 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.109411 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052706 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049921 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232968 6.339373 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232950 6.338880 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.070301752910439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1674 % Double Excitation Contribution : 6.8326 % ||T1||/||T2|| : 3.6926 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 | | 0.952749 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147220 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.089794 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193046 Printed all double excitations greater than 0.052279 ******************************************************************************* -------------------------- 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= 0.654858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1865874862 5.0773037747 2 0.4712065448 12.8221823340 3 0.5958727616 16.2145226565 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.116663842789279 @@ 6 2 -108.832044784105975 @@ 6 3 -108.707378567335297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.2756 % / 1.2716 % ||T1||/||T2|| : 7.9770 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 | | 0.977176 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030283 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054550 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026710 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.1975 % / 1.2251 % ||T1||/||T2|| : 8.3241 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 | | 0.825477 | | 5 2 | 2 1 | 34 | | -0.435405 | | 5 2 | 3 1 | 35 | | 0.312286 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.046107 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5789 % Double Excitation Contribution (+/-): 14.3995 % / 70.0216 % ||T1||/||T2|| : 0.4296 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 | | 0.165308 | | 6 1 | 1 1 | 1 | | -0.327664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.524967 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358966 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.582639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.078940 Printed all double excitations greater than 0.183762 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= 0.595873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187265 5.095738 2 0.472222 12.849812 3 0.598620 16.289281 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= 0.598620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187240 5.095047 2 0.472182 12.848721 3 0.598497 16.285936 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= 0.598497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187241 5.095078 2 0.472184 12.848770 3 0.598502 16.286074 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.704749093268049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.2743 % / 1.2676 % ||T1||/||T2|| : 7.9910 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 | | 0.977159 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030371 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054444 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5900 % Double Excitation Contribution (+/-): 0.1965 % / 1.2135 % ||T1||/||T2|| : 8.3618 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 | | 0.824820 | | 5 2 | 2 1 | 34 | | -0.436255 | | 5 2 | 3 1 | 35 | | 0.312877 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.045540 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1899 % Double Excitation Contribution (+/-): 14.1367 % / 69.6734 % ||T1||/||T2|| : 0.4395 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 | | 0.167087 | | 6 1 | 1 1 | 1 | | -0.335501 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.521172 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.355519 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.583098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.080473 Printed all double excitations greater than 0.183096 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= 0.472184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188542 5.130481 2 0.474131 12.901758 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= 0.474131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188526 5.130065 2 0.474107 12.901094 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.829144817515271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4690 % Double Excitation Contribution (+/-): 0.2719 % / 1.2592 % ||T1||/||T2|| : 8.0197 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 | | 0.977119 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030520 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054192 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6139 % Double Excitation Contribution (+/-): 0.1945 % / 1.1916 % ||T1||/||T2|| : 8.4347 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 | | 0.823538 | | 5 2 | 2 1 | 34 | | -0.437952 | | 5 2 | 3 1 | 35 | | 0.313957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044477 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023547 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190945 5.195891 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190931 5.195509 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.112319889740704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4923 % Double Excitation Contribution (+/-): 0.2666 % / 1.2411 % ||T1||/||T2|| : 8.0825 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 | | 0.977079 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030752 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.053644 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024558 ******************************************************************************* -------------------------- 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= 0.669035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287415860 6.2243751803 2 0.5060279153 13.7697200231 3 0.6273049523 17.0698360744 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.074509742989946 @@ 7 2 -108.797223413691412 @@ 7 3 -108.675946376629128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9617 % Double Excitation Contribution : 7.0383 % ||T1||/||T2|| : 3.6343 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 | | 0.951883 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091389 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149454 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192833 Printed all double excitations greater than 0.053060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6287 % Double Excitation Contribution : 6.3713 % ||T1||/||T2|| : 3.8335 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 | | 0.864435 | | 5 3 | 2 1 | 42 | | -0.337171 | | 5 3 | 3 1 | 43 | | 0.246173 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112811 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053173 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5369 % Double Excitation Contribution : 65.4631 % ||T1||/||T2|| : 0.7263 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 | | 0.202179 | | 7 1 | 1 1 | 1 | | -0.506902 | | 7 1 | 1 2 | 17 | | 0.119572 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.211730 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.588277 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.432588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.117536 Printed all double excitations greater than 0.161818 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= 0.627305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229226 6.237555 2 0.506867 13.792560 3 0.629058 17.117543 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= 0.629058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229207 6.237042 2 0.506835 13.791682 3 0.628986 17.115589 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.674264991873997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9831 % Double Excitation Contribution : 7.0169 % ||T1||/||T2|| : 3.6402 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 | | 0.951970 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091236 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149236 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192855 Printed all double excitations greater than 0.052979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6673 % Double Excitation Contribution : 6.3327 % ||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 | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.864346 | | 5 3 | 2 1 | 42 | | -0.337700 | | 5 3 | 3 1 | 43 | | 0.246580 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111880 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053047 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9016 % Double Excitation Contribution : 65.0984 % ||T1||/||T2|| : 0.7322 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 | | 0.203009 | | 7 1 | 1 1 | 1 | | -0.509165 | | 7 1 | 1 2 | 17 | | 0.119685 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.210384 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.586413 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.118155 Printed all double excitations greater than 0.161367 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= 0.506835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230511 6.272525 2 0.509066 13.852393 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= 0.509066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230490 6.271952 2 0.509030 13.851415 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.794221178178006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0442 % Double Excitation Contribution : 6.9558 % ||T1||/||T2|| : 3.6574 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 | | 0.952225 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.090779 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.148580 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7698 % Double Excitation Contribution : 6.2302 % ||T1||/||T2|| : 3.8796 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 | | 0.864096 | | 5 3 | 2 1 | 42 | | -0.339169 | | 5 3 | 3 1 | 43 | | 0.247624 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.109411 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052706 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049921 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232968 6.339373 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232950 6.338880 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.070301752910453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1674 % Double Excitation Contribution : 6.8326 % ||T1||/||T2|| : 3.6926 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 | | 0.952749 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.089794 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147220 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193046 Printed all double excitations greater than 0.052279 ******************************************************************************* -------------------------- 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= 0.654858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1865874862 5.0773037747 2 0.4712065448 12.8221823340 3 0.5958727616 16.2145226565 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.116663842789293 @@ 7 2 -108.832044784105975 @@ 7 3 -108.707378567335297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.2756 % / 1.2716 % ||T1||/||T2|| : 7.9770 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 | | 0.977176 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026710 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054550 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030283 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.1975 % / 1.2251 % ||T1||/||T2|| : 8.3241 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 | | 0.825477 | | 5 3 | 2 1 | 42 | | -0.435405 | | 5 3 | 3 1 | 43 | | 0.312286 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.046107 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5789 % Double Excitation Contribution (+/-): 14.3995 % / 70.0216 % ||T1||/||T2|| : 0.4296 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 | | 0.165308 | | 7 1 | 1 1 | 1 | | -0.327664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358966 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.524967 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.582639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.078940 Printed all double excitations greater than 0.183762 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= 0.595873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187265 5.095738 2 0.472222 12.849812 3 0.598620 16.289281 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= 0.598620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187240 5.095047 2 0.472182 12.848721 3 0.598497 16.285936 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= 0.598497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187241 5.095078 2 0.472184 12.848770 3 0.598502 16.286074 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.704749093268049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.2743 % / 1.2676 % ||T1||/||T2|| : 7.9910 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 | | 0.977159 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026652 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054444 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5900 % Double Excitation Contribution (+/-): 0.1965 % / 1.2135 % ||T1||/||T2|| : 8.3618 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 | | 0.824820 | | 5 3 | 2 1 | 42 | | -0.436255 | | 5 3 | 3 1 | 43 | | 0.312877 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.045540 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1899 % Double Excitation Contribution (+/-): 14.1367 % / 69.6734 % ||T1||/||T2|| : 0.4395 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 | | 0.167087 | | 7 1 | 1 1 | 1 | | -0.335501 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.355519 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.521172 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.583098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.080473 Printed all double excitations greater than 0.183096 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= 0.472184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188542 5.130481 2 0.474131 12.901758 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= 0.474131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188526 5.130065 2 0.474107 12.901094 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.829144817515271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4690 % Double Excitation Contribution (+/-): 0.2719 % / 1.2592 % ||T1||/||T2|| : 8.0197 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 | | 0.977119 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026554 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054192 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6139 % Double Excitation Contribution (+/-): 0.1945 % / 1.1916 % ||T1||/||T2|| : 8.4347 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 | | 0.823538 | | 5 3 | 2 1 | 42 | | -0.437952 | | 5 3 | 3 1 | 43 | | 0.313957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044477 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023547 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190945 5.195891 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190931 5.195509 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.112319889740704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4923 % Double Excitation Contribution (+/-): 0.2666 % / 1.2411 % ||T1||/||T2|| : 8.0825 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 | | 0.977079 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026268 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.053644 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024558 ******************************************************************************* -------------------------- 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= 0.739374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2014094885 5.4806309748 2 0.2202716121 5.9938954671 3 0.7117653395 19.3681201212 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.101841840460068 @@ 8 2 -109.082979716858802 @@ 8 3 -108.591485989423958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2676 % Double Excitation Contribution : 2.7324 % ||T1||/||T2|| : 5.9664 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 | | 0.689534 | | 7 2 | 1 1 | 17 | | -0.689534 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008039 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010044 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007811 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008039 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010044 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007811 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011270 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022704 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013061 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012002 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011141 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009770 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007735 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017053 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020113 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013357 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011141 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007586 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012519 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008691 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011599 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007695 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022704 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013061 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012002 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011141 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012519 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008691 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009770 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007735 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011599 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007695 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011270 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017053 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020113 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013357 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011141 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007586 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008597 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021363 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006951 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011353 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006951 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021363 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008018 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007772 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007967 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011353 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010218 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010218 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022109 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022109 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008361 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008597 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011353 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006951 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011353 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006951 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021363 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021363 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008018 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007772 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007967 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022109 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010218 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010218 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022109 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008361 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011270 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011141 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009216 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008977 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015037 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008938 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007089 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011141 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010497 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012519 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008143 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006733 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007890 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008691 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016268 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013209 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011270 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011141 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016268 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008938 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013209 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008977 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011141 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010497 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012519 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008143 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006733 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007890 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008691 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009216 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015037 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.006612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7723 % Double Excitation Contribution : 4.2277 % ||T1||/||T2|| : 4.7596 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 | | 0.685626 | | 7 2 | 1 1 | 17 | | 0.685626 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058822 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060639 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058822 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3495 % Double Excitation Contribution : 16.6505 % ||T1||/||T2|| : 2.2374 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 | | 0.636044 | | 7 2 | 2 1 | 18 | | 0.636060 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.089026 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104422 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.089024 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104424 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.095402 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.095404 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138978 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100539 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100537 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.182592 Printed all double excitations greater than 0.081610 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= 0.711765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202186 5.501753 2 0.221041 6.014832 3 0.712361 19.384341 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= 0.712361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202170 5.501329 2 0.221025 6.014407 3 0.712350 19.384022 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.590901613193950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2617 % Double Excitation Contribution : 2.7383 % ||T1||/||T2|| : 5.9598 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 | | 0.689477 | | 7 2 | 1 1 | 17 | | -0.689477 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008056 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010056 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007825 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008056 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010056 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007825 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011268 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022824 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013179 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012087 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011135 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009779 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007741 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017152 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020213 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013432 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011135 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007622 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012516 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008690 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011613 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007703 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022824 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013179 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012087 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011135 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012516 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008690 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009779 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007741 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011613 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007703 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011268 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017152 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020213 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013432 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011135 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007622 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008598 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021357 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006954 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011350 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006954 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021357 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008015 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007759 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007970 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011350 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010227 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010227 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022104 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022104 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008359 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008598 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011350 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006954 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011350 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006954 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021357 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021357 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008015 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007759 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007970 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022104 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010227 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010227 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022104 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008359 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011268 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011135 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009343 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008973 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015033 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008935 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007091 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011135 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010431 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012516 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008128 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006723 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007886 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008690 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016377 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013200 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011268 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011135 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016377 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008935 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013200 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008973 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011135 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010431 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012516 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008128 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006723 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007886 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008690 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009343 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015033 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.006619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7704 % Double Excitation Contribution : 4.2296 % ||T1||/||T2|| : 4.7585 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 | | 0.685584 | | 7 2 | 1 1 | 17 | | 0.685584 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058646 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060534 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058646 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4688 % Double Excitation Contribution : 16.5312 % ||T1||/||T2|| : 2.2470 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 | | 0.636471 | | 7 2 | 2 1 | 18 | | 0.636483 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.088872 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104200 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.088870 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104201 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.094528 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.094529 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138433 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100204 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100203 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.182723 Printed all double excitations greater than 0.081317 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= 0.221025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212108 5.771757 2 0.231012 6.286143 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= 0.231012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211958 5.767669 2 0.230858 6.281972 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= 0.230858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211960 5.767730 2 0.230860 6.282033 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.072390850766581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1906 % Double Excitation Contribution : 2.8094 % ||T1||/||T2|| : 5.8817 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 | | 0.688759 | | 7 2 | 1 1 | 17 | | -0.688759 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008251 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010211 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008000 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008251 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010211 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008000 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011225 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024382 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014485 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013092 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011075 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007034 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007819 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018319 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021296 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014292 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011075 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008021 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012458 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007813 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024382 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014485 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013092 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011075 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007034 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012458 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007819 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007813 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011225 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018319 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021296 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014292 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011075 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008021 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011040 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008611 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021257 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006981 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011267 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006981 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021257 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007945 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007568 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011267 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010301 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010301 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022001 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022001 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008339 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011040 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008611 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011267 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006981 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011267 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006981 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021257 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021257 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007945 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007568 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022001 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010301 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010301 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022001 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008339 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011225 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011075 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008073 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010749 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008905 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014984 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008900 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007138 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011075 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009601 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012458 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007918 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007804 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017560 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013040 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011225 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011075 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017560 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008900 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013040 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008905 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011075 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009601 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012458 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007918 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007804 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008073 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010749 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014984 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.006705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7590 % Double Excitation Contribution : 4.2410 % ||T1||/||T2|| : 4.7518 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 | | 0.685085 | | 7 2 | 1 1 | 17 | | 0.685085 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056080 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059180 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056080 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041187 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212241 5.775375 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212237 5.775266 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.091014194443815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1890 % Double Excitation Contribution : 2.8110 % ||T1||/||T2|| : 5.8800 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 | | 0.688747 | | 7 2 | 1 1 | 17 | | -0.688747 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008257 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010221 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008006 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008257 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010221 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008006 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011223 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024409 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014521 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013117 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011074 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007049 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007820 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018340 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021326 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014313 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011074 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008035 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012457 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007815 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024409 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014521 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013117 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011074 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007049 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012457 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007820 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007815 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011223 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018340 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021326 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014313 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011074 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008035 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011039 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008612 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021254 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006982 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011266 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006982 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021254 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007943 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007566 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011266 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010299 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010299 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022000 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022000 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008338 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011039 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008612 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011266 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006982 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011266 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006982 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021254 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021254 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007943 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007566 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022000 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010299 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010299 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022000 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008338 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011223 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006713 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011074 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008110 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010780 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008903 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008898 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007136 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011074 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009586 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012457 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007915 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007802 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017586 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013031 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011223 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011074 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017586 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006713 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008898 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013031 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008903 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011074 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009586 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012457 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007915 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007802 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008110 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010780 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006706 ******************************************************************************* -------------------------- 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= 0.737391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647555504 4.4832265817 2 0.1937197300 5.2713820026 3 0.6491447172 17.6641263076 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.138495778583945 @@ 8 2 -109.109531598930502 @@ 8 3 -108.654106611749086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2838 % Double Excitation Contribution (+/-): 0.1144 % / 0.6018 % ||T1||/||T2|| : 11.7736 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 | | 0.693890 | | 7 2 | 1 1 | 17 | | 0.693890 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004729 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005429 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004388 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004729 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005429 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004388 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005789 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005812 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004277 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005806 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012276 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008076 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007047 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003657 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005789 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005812 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004277 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005806 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005634 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012276 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004474 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008076 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004305 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007047 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003657 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004333 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011041 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003407 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004533 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004200 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006091 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003702 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004399 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003456 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004293 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003777 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003838 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005598 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012441 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003952 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005884 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005113 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003514 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005134 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008558 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007058 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004912 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003411 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011019 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007178 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003961 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004333 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005598 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003407 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003702 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004399 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011041 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006091 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004293 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003777 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003456 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003838 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004533 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004200 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011019 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005884 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005113 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003411 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005134 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008558 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007058 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003514 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004912 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007178 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012441 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003952 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003961 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005281 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005761 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004129 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007226 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004342 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003513 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005778 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004951 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006374 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004123 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | -0.003387 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004010 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004347 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005042 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005165 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003845 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005281 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005761 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004305 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005778 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005042 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005165 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004342 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003845 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004951 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006374 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004123 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | -0.003387 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004010 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004347 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005634 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004474 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004129 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007226 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.1375 % / 1.0892 % ||T1||/||T2|| : 8.9731 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 | | -0.694387 | | 7 2 | 1 1 | 17 | | 0.694387 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030476 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030872 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030476 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7348 % Double Excitation Contribution (+/-): 0.7783 % / 96.4870 % ||T1||/||T2|| : 0.1677 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 | | 0.061563 | | 6 3 | 2 1 | 34 | | -0.041220 | | 7 2 | 2 1 | 18 | | -0.041220 | | 8 1 | 1 2 | 9 | | -0.129890 | | 8 1 | 2 2 | 10 | | -0.049105 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672077 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.033074 Printed all double excitations greater than 0.197246 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= 0.649145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166480 4.530157 2 0.195708 5.325491 3 0.652876 17.765653 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= 0.652876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166415 4.528374 2 0.195636 5.323514 3 0.652723 17.761498 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= 0.652723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166417 4.528448 2 0.195639 5.323595 3 0.652729 17.761661 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.650522286994786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2837 % Double Excitation Contribution (+/-): 0.1137 % / 0.6026 % ||T1||/||T2|| : 11.7733 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 | | 0.693783 | | 7 2 | 1 1 | 17 | | 0.693783 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004746 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005442 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004403 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004746 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005442 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004403 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005897 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005917 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004347 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005802 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004066 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012336 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008158 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007106 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003688 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005897 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005917 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004347 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005802 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004066 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005542 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012336 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004435 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008158 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004258 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007106 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003688 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011020 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003409 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004522 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004184 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006089 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003708 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004397 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003453 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004290 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003762 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003839 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005584 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012402 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005894 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003513 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005025 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008519 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007041 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004904 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003409 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010998 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007175 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003959 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005584 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003409 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003708 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004397 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011020 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006089 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004290 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003762 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003453 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003839 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004522 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004184 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010998 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005894 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003409 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005025 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008519 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007041 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003513 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004904 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007175 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012402 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003959 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005273 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005753 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004231 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007198 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004329 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003510 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005775 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004884 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004103 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003999 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004346 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004893 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005267 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003828 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005273 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005753 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004258 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005775 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004893 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005267 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004329 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003828 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004884 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004103 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003999 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004346 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005542 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004435 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004231 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007198 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7793 % Double Excitation Contribution (+/-): 0.1368 % / 1.0839 % ||T1||/||T2|| : 8.9954 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 | | -0.694306 | | 7 2 | 1 1 | 17 | | 0.694306 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030092 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030694 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030092 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8119 % Double Excitation Contribution (+/-): 0.7714 % / 96.4167 % ||T1||/||T2|| : 0.1701 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 | | 0.062716 | | 6 3 | 2 1 | 34 | | -0.042870 | | 7 2 | 2 1 | 18 | | -0.042870 | | 8 1 | 1 2 | 9 | | -0.131146 | | 8 1 | 2 2 | 10 | | -0.049245 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671708 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.033538 Printed all double excitations greater than 0.197168 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= 0.195639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172811 4.702424 2 0.203117 5.527091 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= 0.203117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172735 4.700347 2 0.203031 5.524741 Converged root to diff. 0.000086 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.100220824117415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2857 % Double Excitation Contribution (+/-): 0.1108 % / 0.6036 % ||T1||/||T2|| : 11.7895 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 | | 0.693388 | | 7 2 | 1 1 | 17 | | 0.693388 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004807 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005487 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004454 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004807 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005487 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004454 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006259 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006253 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004573 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005783 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012514 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008407 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007289 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003786 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006259 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006253 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004573 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005783 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005174 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012514 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004294 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008407 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004073 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007289 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003786 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005615 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010928 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004469 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004109 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003723 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004254 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003687 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005514 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012226 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003905 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005925 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003505 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004598 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008355 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006962 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004863 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003397 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010902 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007157 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003945 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005615 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005514 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003723 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010928 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004254 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003687 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004469 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004109 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010902 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005925 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003397 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004598 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008355 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006962 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003505 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004863 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007157 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012226 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003905 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003945 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005236 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005714 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003515 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004562 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007085 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004276 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003498 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004621 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006318 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004008 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003947 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004348 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005591 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003762 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005236 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005714 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004073 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004348 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005591 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004276 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003762 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004621 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006318 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003947 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005174 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003515 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004294 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004562 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007085 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8048 % Double Excitation Contribution (+/-): 0.1337 % / 1.0616 % ||T1||/||T2|| : 9.0921 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 | | -0.694021 | | 7 2 | 1 1 | 17 | | 0.694021 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028640 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029968 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028640 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021865 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173055 4.709069 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173052 4.708982 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.130199409347711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2858 % Double Excitation Contribution (+/-): 0.1106 % / 0.6035 % ||T1||/||T2|| : 11.7906 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 | | 0.693376 | | 7 2 | 1 1 | 17 | | 0.693376 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004808 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005490 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004456 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004808 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005490 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004456 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006272 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006263 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004580 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005782 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004063 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012521 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008415 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007295 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003790 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006272 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006263 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004580 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005782 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004063 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005156 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012521 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004292 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008415 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004065 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007295 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003790 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005614 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010926 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004466 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004107 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003722 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004253 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003684 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005511 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012221 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005928 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005115 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003504 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004585 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008350 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006960 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004861 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003396 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010899 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007156 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003944 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005614 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005511 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003722 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010926 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004253 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003684 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004466 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004107 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010899 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005928 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005115 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003396 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004585 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008350 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006960 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003504 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004861 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007156 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012221 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003944 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005234 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005713 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003533 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004571 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007079 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004272 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003496 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004612 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004003 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003946 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004329 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005600 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003758 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005234 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005713 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004065 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004329 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005600 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004272 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003758 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004612 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004003 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003946 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005156 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003533 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004292 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004571 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007079 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8138174922 Total MP2 energy: -109.3126415380 Total CC2 energy: -109.3346068860 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5488333 | 14.93451 | 120454.983 | 93.21 | | ^1Ag | 2 | 0.6534562 | 17.78145 | 143417.057 | 95.16 | | ^1Ag | 3 | 0.6596495 | 17.94998 | 144776.335 | 93.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5233613 | 14.24138 | 114864.519 | 97.65 | | ^3Ag | 2 | 0.6318567 | 17.19370 | 138676.515 | 98.47 | | ^3Ag | 3 | 0.6492401 | 17.66672 | 142491.723 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 | | ^1B3u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 | | ^1B3u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 | | ^3B3u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 | | ^3B3u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 | | ^1B2u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 | | ^1B2u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 | | ^3B2u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 | | ^3B2u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6534559 | 17.78144 | 143416.991 | 93.91 | | ^1B1g | 2 | 0.6595124 | 17.94624 | 144746.229 | 94.48 | | ^1B1g | 3 | 0.9607603 | 26.14362 | 210862.508 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6492398 | 17.66671 | 142491.667 | 98.48 | | ^3B1g | 2 | 0.6594847 | 17.94549 | 144740.169 | 98.24 | | ^3B1g | 3 | 0.9591425 | 26.09960 | 210507.448 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2834336 | 7.71262 | 62206.484 | 97.26 | | ^1B1u | 2 | 0.4232619 | 11.51754 | 92895.254 | 96.64 | | ^1B1u | 3 | 0.5500866 | 14.96862 | 120730.047 | 93.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1761548 | 4.79341 | 38661.500 | 99.40 | | ^3B1u | 2 | 0.2188756 | 5.95591 | 48037.638 | 99.36 | | ^3B1u | 3 | 0.4915129 | 13.37475 | 107874.611 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 | | ^1B2g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 | | ^1B2g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 | | ^3B2g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 | | ^3B2g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 | | ^1B3g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 | | ^1B3g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 | | ^3B3g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 | | ^3B3g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2578320 | 7.01597 | 56587.591 | 97.70 | | ^1Au | 2 | 0.2834336 | 7.71262 | 62206.488 | 97.26 | | ^1Au | 3 | 0.7705161 | 20.96681 | 169108.730 | 94.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2188755 | 5.95590 | 48037.609 | 99.36 | | ^3Au | 2 | 0.2558475 | 6.96197 | 56152.044 | 99.16 | | ^3Au | 3 | 0.7659027 | 20.84127 | 168096.202 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7857735970 2 ^1Ag -108.6811506852 3 ^1Ag -108.6749573601 1 ^3Ag -108.8112456237 2 ^3Ag -108.7027501850 3 ^3Ag -108.6853668193 1 ^1B3u -108.8666310765 2 ^1B3u -108.7564217032 3 ^1B3u -108.7073179179 1 ^3B3u -108.9444500926 2 ^3B3u -108.7750152073 3 ^3B3u -108.7129765066 1 ^1B2u -108.8666310765 2 ^1B2u -108.7564217032 3 ^1B2u -108.7073179179 1 ^3B2u -108.9444500926 2 ^3B2u -108.7750152073 3 ^3B2u -108.7129765066 1 ^1B1g -108.6811509891 2 ^1B1g -108.6750945336 3 ^1B1g -108.3738465967 1 ^3B1g -108.6853670762 2 ^3B1g -108.6751221456 3 ^3B1g -108.3754643717 1 ^1B1u -109.0511732861 2 ^1B1u -108.9113449605 3 ^1B1u -108.7845203138 1 ^3B1u -109.1584521300 2 ^3B1u -109.1157313024 3 ^3B1u -108.8430939873 1 ^1B2g -109.0840480162 2 ^1B2g -108.7715428049 3 ^1B2g -108.6355964343 1 ^3B2g -109.1211196661 2 ^3B2g -108.8094445092 3 ^3B2g -108.6544358686 1 ^1B3g -109.0840480162 2 ^1B3g -108.7715428049 3 ^1B3g -108.6355964343 1 ^3B3g -109.1211196661 2 ^3B3g -108.8094445092 3 ^3B3g -108.6544358686 1 ^1Au -109.0767748466 2 ^1Au -109.0511732680 3 ^1Au -108.5640908127 1 ^3Au -109.1157314324 2 ^3Au -109.0787593479 3 ^3Au -108.5687042256 Total SCF energy: -108.8138174922 Total RSTAR energy: -109.3346068860 Total CCSD energy: -109.2656591345 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4345847 | 11.82565 | 95380.318 | 2.01 | | ^1Ag | 2 | 0.5595809 | 15.22697 | 122813.808 | 92.25 | | ^1Ag | 3 | 0.5630584 | 15.32160 | 123577.037 | 42.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4335178 | 11.79662 | 95146.158 | 0.67 | | ^3Ag | 2 | 0.5338146 | 14.52583 | 117158.758 | 98.36 | | ^3Ag | 3 | 0.5979514 | 16.27109 | 131235.162 | 82.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 | | ^1B3u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 | | ^1B3u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 | | ^3B3u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 | | ^3B3u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 | | ^1B2u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 | | ^1B2u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 | | ^3B2u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 | | ^3B2u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4956422 | 13.48711 | 108780.897 | 0.03 | | ^1B1g | 2 | 0.5630576 | 15.32158 | 123576.857 | 29.36 | | ^1B1g | 3 | 0.5765390 | 15.68842 | 126535.681 | 0.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4335177 | 11.79662 | 95146.136 | 0.67 | | ^3B1g | 2 | 0.4918764 | 13.38464 | 107954.382 | 3.64 | | ^3B1g | 3 | 0.5839986 | 15.89141 | 128172.882 | 60.86 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2413687 | 6.56798 | 52974.300 | 95.76 | | ^1B1u | 2 | 0.4117923 | 11.20544 | 90377.964 | 96.05 | | ^1B1u | 3 | 0.5659607 | 15.40057 | 124214.016 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1212591 | 3.29963 | 26613.294 | 99.40 | | ^3B1u | 2 | 0.1752326 | 4.76832 | 38459.106 | 99.32 | | ^3B1u | 3 | 0.4828385 | 13.13870 | 105970.793 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 | | ^1B2g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 | | ^1B2g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 | | ^3B2g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 | | ^3B2g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 | | ^1B3g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 | | ^1B3g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 | | ^3B3g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 | | ^3B3g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2207217 | 6.00614 | 48442.823 | 97.03 | | ^1Au | 2 | 0.2413689 | 6.56798 | 52974.344 | 95.76 | | ^1Au | 3 | 0.7393736 | 20.11938 | 162273.754 | 89.81 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1752320 | 4.76830 | 38458.970 | 99.32 | | ^3Au | 2 | 0.2112750 | 5.74909 | 46369.501 | 98.91 | | ^3Au | 3 | 0.7373906 | 20.06542 | 161838.524 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8310744256 2 ^1Ag -108.7060782452 3 ^1Ag -108.7026007191 1 ^3Ag -108.8321413382 2 ^3Ag -108.7318445493 3 ^3Ag -108.6677077339 1 ^1B3u -108.8291808171 2 ^1B3u -108.7121086697 3 ^1B3u -108.6851545007 1 ^3B3u -108.8857382452 2 ^3B3u -108.7776324330 3 ^3B3u -108.7309628395 1 ^1B2u -108.8291808171 2 ^1B2u -108.7121086697 3 ^1B2u -108.6851545007 1 ^3B2u -108.8857382452 2 ^3B2u -108.7776324330 3 ^3B2u -108.7309628395 1 ^1B1g -108.7700168922 2 ^1B1g -108.7026015396 3 ^1B1g -108.6891201472 1 ^3B1g -108.8321414375 2 ^3B1g -108.7737827751 3 ^3B1g -108.6816605077 1 ^1B1u -109.0242904603 2 ^1B1u -108.8538668267 3 ^1B1u -108.6996984296 1 ^3B1u -109.1444000450 2 ^3B1u -109.0904265509 3 ^3B1u -108.7828206701 1 ^1B2g -109.0278630568 2 ^1B2g -108.7376181144 3 ^1B2g -108.5966237018 1 ^3B2g -109.0714114775 2 ^3B2g -108.7781957989 3 ^3B2g -108.6108015388 1 ^1B3g -109.0278630568 2 ^1B3g -108.7376181144 3 ^1B3g -108.5966237018 1 ^3B3g -109.0714114775 2 ^3B3g -108.7781957989 3 ^3B3g -108.6108015388 1 ^1Au -109.0449373911 2 ^1Au -109.0242902610 3 ^1Au -108.5262855018 1 ^3Au -109.0904271715 2 ^3Au -109.0543841395 3 ^3Au -108.5282685569 Total SCF energy: -108.8138174922 Total RSTAR energy: -109.2656591345 Total CC3 energy: -109.3032513289 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3543422 | 9.64214 | 77769.126 | 1.19 | | ^1Ag | 2 | 0.4804800 | 13.07453 | 105453.179 | 0.38 | | ^1Ag | 3 | 0.4943854 | 13.45291 | 108505.051 | 11.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3565756 | 9.70292 | 78259.307 | 0.43 | | ^3Ag | 2 | 0.5206563 | 14.16778 | 114270.849 | 21.30 | | ^3Ag | 3 | 0.5218969 | 14.20154 | 114543.134 | 86.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 | | ^1B3u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 | | ^1B3u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 | | ^3B3u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 | | ^3B3u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 | | ^1B2u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 | | ^1B2u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 | | ^3B2u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 | | ^3B2u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4204942 | 11.44223 | 92287.800 | 0.03 | | ^1B1g | 2 | 0.4804784 | 13.07448 | 105452.812 | 0.20 | | ^1B1g | 3 | 0.4943823 | 13.45283 | 108504.364 | 6.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3565740 | 9.70287 | 78258.949 | 0.43 | | ^3B1g | 2 | 0.4076450 | 11.09258 | 89467.735 | 1.53 | | ^3B1g | 3 | 0.4863383 | 13.23394 | 106738.926 | 3.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2308607 | 6.28204 | 50668.068 | 95.76 | | ^1B1u | 2 | 0.3594143 | 9.78016 | 78882.316 | 96.19 | | ^1B1u | 3 | 0.5441708 | 14.80764 | 119431.690 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1251439 | 3.40534 | 27465.916 | 99.33 | | ^3B1u | 2 | 0.1730528 | 4.70901 | 37980.709 | 99.29 | | ^3B1u | 3 | 0.4751326 | 12.92901 | 104279.542 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 | | ^1B2g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 | | ^1B2g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 | | ^3B2g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 | | ^3B2g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 | | ^1B3g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 | | ^1B3g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 | | ^3B3g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 | | ^3B3g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2122371 | 5.77527 | 46580.666 | 97.19 | | ^1Au | 2 | 0.2308605 | 6.28203 | 50668.018 | 95.76 | | ^1Au | 3 | 0.7123497 | 19.38402 | 156342.690 | 83.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1730519 | 4.70898 | 37980.506 | 99.29 | | ^3Au | 2 | 0.2030305 | 5.52474 | 44560.045 | 98.80 | | ^3Au | 3 | 0.6527290 | 17.76166 | 143257.465 | 2.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9489091167 2 ^1Ag -108.8227712884 3 ^1Ag -108.8088659364 1 ^3Ag -108.9466756854 2 ^3Ag -108.7825950283 3 ^3Ag -108.7813544067 1 ^1B3u -108.9171076238 2 ^1B3u -108.8042174983 3 ^1B3u -108.7798796759 1 ^3B3u -108.9369356420 2 ^3B3u -108.9137281746 3 ^3B3u -108.8601116617 1 ^1B2u -108.9171076238 2 ^1B2u -108.8042174983 3 ^1B2u -108.7798796759 1 ^3B2u -108.9369356420 2 ^3B2u -108.9137281746 3 ^3B2u -108.8601116617 1 ^1B1g -108.8827571675 2 ^1B1g -108.8227729594 3 ^1B1g -108.8088690641 1 ^3B1g -108.9466773178 2 ^3B1g -108.8956063289 3 ^3B1g -108.8169129912 1 ^1B1u -109.0723906221 2 ^1B1u -108.9438370498 3 ^1B1u -108.7590805063 1 ^3B1u -109.1781074070 2 ^3B1u -109.1301984828 3 ^3B1u -108.8281187708 1 ^1B2g -109.0703017529 2 ^1B2g -108.7942211782 3 ^1B2g -108.6742649919 1 ^3B2g -109.1123198897 2 ^3B2g -108.8291448175 3 ^3B2g -108.7047490933 1 ^1B3g -109.0703017529 2 ^1B3g -108.7942211782 3 ^1B3g -108.6742649919 1 ^3B3g -109.1123198897 2 ^3B3g -108.8291448175 3 ^3B3g -108.7047490933 1 ^1Au -109.0910141944 2 ^1Au -109.0723908508 3 ^1Au -108.5909016132 1 ^3Au -109.1301994093 2 ^3Au -109.1002208241 3 ^3Au -108.6505222870 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67498.628 20495.587 Date and time (Linux) : Thu Jan 23 05:25:15 2020 Host name : nazare080.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 45 minutes 2 seconds Total wall time used in DALTON: 5 hours 41 minutes 37 seconds Date and time (Linux) : Thu Jan 23 05:25:15 2020 Host name : nazare080.cluster