************************************************************************ *************** 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) : Sat Jan 25 09:25:21 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 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 2.39 seconds Total CPU time used in HERMIT: 2.58 seconds Total wall time used in HERMIT: 0.66 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 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.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 -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 0.21 seconds @ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012522 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011195 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012048 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011481 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011575 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011537 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011540 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011540 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105 0.77913222 1.13582915 1.25244275 1.56920717 2.43525724 2.74179309 2.92698970 2.96732682 3.20421121 4.00499999 6.34734522 6.70735149 7.09856571 7.11966330 8.74518673 8.76094130 8.86733280 9.41553022 2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657 2.54459262 3.13496984 3.27627996 6.78572669 6.95040910 8.60990013 8.70309664 8.94418727 9.34772705 10.75657263 25.83419622 3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657 2.54459262 3.13496984 3.27627996 6.78572669 6.95040910 8.60990013 8.70309664 8.94418727 9.34772705 10.75657263 25.83419622 4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571 8.74518673 8.86733280 10.54858647 5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179 1.03943834 1.22421019 1.40551697 2.58225398 2.93921354 3.01960656 3.10133163 3.23321568 4.40159544 5.19328426 6.79505002 7.13985402 7.83199622 8.00718483 8.77064139 9.09317843 9.24088629 6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644 3.16406536 3.29527102 4.00418280 7.31619055 8.27085089 8.63132250 8.80371303 9.27474581 10.25852746 13.48810660 26.05346010 7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644 3.16406536 3.29527102 4.00418280 7.31619055 8.27085089 8.63132250 8.80371303 9.27474581 10.25852746 13.48810660 26.05346010 8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622 9.09317843 9.24088629 11.08957399 E(LUMO) : -0.00785916 au (symmetry 7) - E(HOMO) : -0.48234323 au (symmetry 2) ------------------------------------------ gap : 0.47448407 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.550 0.294 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.681663046849 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.578214770987 @ Final gradient norm: 0.000000956929 Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 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 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266 2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388 3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878 4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935 5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310 6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528 7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850 8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935 9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923 10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800 11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800 12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463 13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035 14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035 15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276 16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629 17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629 18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328 19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058 20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058 21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045 22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272 23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272 24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185 25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254 26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509 27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400 28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254 29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400 30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148 Orbital 8 9 10 11 12 13 1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141 2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811 3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821 4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156 5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697 6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353 7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657 8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974 9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482 10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735 11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735 12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493 13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942 14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942 15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577 16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627 17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627 18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157 19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038 20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038 21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061 22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443 23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443 24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507 25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574 26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148 27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040 28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574 29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040 30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160 2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714 3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986 4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122 5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655 6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136 7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640 8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766 9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766 10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812 11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195 12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195 13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743 14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339 15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339 16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287 Orbital 8 9 10 11 1 N :px 0.0644 -0.1466 0.0000 -4.1512 2 N :px -0.2966 -0.1418 0.0000 0.5988 3 N :px 1.2316 1.0819 -0.0000 5.3166 4 N :px -0.0675 -0.0416 -0.0000 0.8395 5 N :dxz -0.2503 -0.0764 0.0000 0.1912 6 N :dxz 1.8446 0.7827 -0.0000 -0.7630 7 N :dxz -0.5023 -0.1000 0.0000 0.0630 8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517 9 N :fxyy -0.0050 -0.0350 0.0116 0.1517 10 N :fxzz -0.0350 0.0878 -0.0000 0.0598 11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293 12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293 13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771 14 N :g500 -0.1240 0.0740 -0.1424 0.0812 15 N :g500 -0.1240 0.0740 0.4271 0.0812 16 N :g500 -0.1007 -0.2754 0.0000 0.0745 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160 2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714 3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986 4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122 5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655 6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136 7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640 8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766 9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766 10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812 11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195 12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195 13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743 14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339 15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339 16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287 Orbital 8 9 10 11 1 N :py 0.0644 -0.1466 -0.0000 -4.1512 2 N :py -0.2966 -0.1418 0.0000 0.5988 3 N :py 1.2316 1.0819 0.0000 5.3166 4 N :py -0.0675 -0.0416 0.0000 0.8395 5 N :dyz -0.2503 -0.0764 0.0000 0.1912 6 N :dyz 1.8446 0.7827 -0.0000 -0.7630 7 N :dyz -0.5023 -0.1000 0.0000 0.0630 8 N :fxxy -0.0050 -0.0350 0.0116 0.1517 9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517 10 N :fyzz -0.0350 0.0878 -0.0000 0.0598 11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293 12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293 13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771 14 N :g500 -0.1240 0.0740 0.4271 0.0812 15 N :g500 -0.1240 0.0740 -0.1424 0.0812 16 N :g500 -0.1007 -0.2754 0.0000 0.0745 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134 2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827 3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911 4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428 5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666 6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859 7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859 8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368 Orbital 8 1 N :dxy -2.3406 2 N :dxy 14.1128 3 N :dxy -0.7554 4 N :fxyz 0.0107 6 N :g500 -1.5599 7 N :g500 -1.5599 8 N :g500 -1.5876 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659 2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355 3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294 4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753 5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719 6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639 7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628 8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876 9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042 10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365 11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365 12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782 13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355 14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355 15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793 16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800 17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800 18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703 19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182 20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182 22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927 23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927 24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074 25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086 26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172 27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317 28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086 29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317 30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317 Orbital 8 9 10 11 12 1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968 2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222 3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845 4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850 5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211 6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788 7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908 8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530 9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937 10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697 11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697 12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560 13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908 14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908 15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295 16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389 17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389 18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946 19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143 20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143 21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186 22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211 23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211 24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093 25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592 26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184 27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162 28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592 29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162 30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002 2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767 3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713 4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133 5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139 6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045 7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823 8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668 9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668 10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914 11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404 12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404 13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524 14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446 15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446 16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592 Orbital 8 9 10 1 N :px 0.1509 -0.0000 1.1496 2 N :px 0.7034 -0.0000 -0.1695 3 N :px -2.8201 0.0000 -1.3843 4 N :px -0.1882 0.0000 -0.4436 5 N :dxz 0.0352 -0.0000 0.7306 6 N :dxz 0.1052 0.0000 -2.2196 7 N :dxz 1.2006 -0.0000 0.5990 9 N :fxyy -0.0049 -0.0294 -0.0041 10 N :fxzz 0.0696 0.0000 -0.1742 11 N :fxxx 0.4145 0.0025 0.1259 12 N :fxyy 0.4145 -0.0074 0.1259 13 N :fxzz -0.6038 -0.0000 -0.0399 14 N :g500 0.0180 -0.1460 0.0663 15 N :g500 0.0180 0.4381 0.0663 16 N :g500 -0.0013 -0.0000 0.4183 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002 2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767 3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713 4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133 5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139 6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045 7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823 8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668 9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668 10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914 11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404 12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404 13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524 14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446 15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446 16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592 Orbital 8 9 10 1 N :py 0.1509 -0.0000 1.1496 2 N :py 0.7034 -0.0000 -0.1695 3 N :py -2.8201 0.0000 -1.3843 4 N :py -0.1882 -0.0000 -0.4436 5 N :dyz 0.0352 -0.0000 0.7306 6 N :dyz 0.1052 0.0000 -2.2196 7 N :dyz 1.2006 -0.0000 0.5990 8 N :fxxy -0.0049 -0.0294 -0.0041 10 N :fyzz 0.0696 0.0000 -0.1742 11 N :fxxy 0.4145 -0.0074 0.1259 12 N :fyyy 0.4145 0.0025 0.1259 13 N :fyzz -0.6038 -0.0000 -0.0399 14 N :g500 0.0180 0.4381 0.0663 15 N :g500 0.0180 -0.1460 0.0663 16 N :g500 -0.0013 -0.0000 0.4183 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646 2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100 3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534 4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030 5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597 6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309 7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309 8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783 Orbital 8 1 N :dxy -3.0797 2 N :dxy 16.8987 3 N :dxy -1.1415 4 N :fxyz -0.0231 6 N :g500 -1.8420 7 N :g500 -1.8420 8 N :g500 -1.7885 Total CPU time used in SIRIUS : 0.60 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3307467876120285 Iter. 1: Coupled cluster CC2 energy : -109.3281801046465205 Iter. 2: Coupled cluster CC2 energy : -109.3603065800655685 Iter. 3: Coupled cluster CC2 energy : -109.3706281428916327 Iter. 4: Coupled cluster CC2 energy : -109.3707892259058525 Iter. 5: Coupled cluster CC2 energy : -109.3708481132442358 Iter. 6: Coupled cluster CC2 energy : -109.3708638076775088 Iter. 7: Coupled cluster CC2 energy : -109.3708730569893959 Iter. 8: Coupled cluster CC2 energy : -109.3708751887594133 Iter. 9: Coupled cluster CC2 energy : -109.3708741352857032 Iter. 10: Coupled cluster CC2 energy : -109.3708743062062752 Iter. 11: Coupled cluster CC2 energy : -109.3708741549930039 Iter. 12: Coupled cluster CC2 energy : -109.3708741524429513 CC2 energy converged to within 0.10D-07 is -109.370874152443 Final 2-norm of the CC vector function: 1.76931744D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total MP2 energy: -109.3307467876 Total CC2 energy: -109.3708741524 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5415401686 14.7360575936 2 0.6362822840 17.3141216967 3 0.6397440292 17.4083205742 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829333983817776 @@ 1 2 -108.734591868414313 @@ 1 3 -108.731130123256236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3373 % Double Excitation Contribution : 7.6627 % ||T1||/||T2|| : 3.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.940909 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.057495 | | 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.057722 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117516 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192185 Printed all double excitations greater than 0.055363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1719 % Double Excitation Contribution : 13.8281 % ||T1||/||T2|| : 2.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.867323 | | 5 5 | 2 2 | 141 | | -0.208829 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.093780 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.102401 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.168880 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.102401 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.168880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.185658 Printed all double excitations greater than 0.074372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0351 % Double Excitation Contribution : 8.9649 % ||T1||/||T2|| : 3.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.667124 | | 3 3 | 1 1 | 97 | | -0.667124 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.137600 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.095875 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.137600 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.095875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190825 Printed all double excitations greater than 0.059883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5204508503 14.1621880509 2 0.5934109728 16.1475339754 3 0.6328209656 17.2199344318 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.850423302106137 @@ 1 2 -108.777463179637039 @@ 1 3 -108.738053186817382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1901 % Double Excitation Contribution (+/-): 1.0410 % / 1.7689 % ||T1||/||T2|| : 5.8812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955460 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044286 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044286 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034885 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057629 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2635 % Double Excitation Contribution (+/-): 1.4703 % / 2.2662 % ||T1||/||T2|| : 5.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.259019 | | 3 3 | 1 1 | 97 | | -0.259019 | | 5 5 | 1 2 | 140 | | 0.822192 | | 5 5 | 2 2 | 141 | | -0.311895 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.047540 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.057154 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.063598 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.047540 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.057154 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.063598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0733 % Double Excitation Contribution (+/-): 1.5898 % / 1.3369 % ||T1||/||T2|| : 5.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.628138 | | 3 3 | 1 1 | 97 | | 0.628138 | | 5 5 | 1 2 | 140 | | 0.277426 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034294 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.039434 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034294 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.039434 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.099482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034215 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4520760539 12.3016151959 2 0.5721825183 15.5698783442 3 0.6272072225 17.0671767109 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918798098500616 @@ 2 2 -108.798691634123273 @@ 2 3 -108.743666929936083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1119 % Double Excitation Contribution : 18.8881 % ||T1||/||T2|| : 2.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.869911 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.142739 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.242336 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199028 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.180124 Printed all double excitations greater than 0.086921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5808 % Double Excitation Contribution : 4.4192 % ||T1||/||T2|| : 4.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.970830 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070028 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050432 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046246 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.063765 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.060182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5535 % Double Excitation Contribution : 7.4465 % ||T1||/||T2|| : 3.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.917871 | | 6 5 | 1 2 | 97 | | 0.244660 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.072423 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.082415 | | 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100803 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.098322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054576 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886318350 10.5752101794 2 0.5547573450 15.0957152572 3 0.6185179785 16.8307303525 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.982242317407085 @@ 2 2 -108.816116807474856 @@ 2 3 -108.752356173989284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8834 % Double Excitation Contribution (+/-): 1.0431 % / 3.0735 % ||T1||/||T2|| : 4.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.962870 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070962 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.069404 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.089425 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6312 % Double Excitation Contribution (+/-): 0.4347 % / 0.9341 % ||T1||/||T2|| : 8.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.967549 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024505 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.026603 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.026574 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.028195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7999 % Double Excitation Contribution (+/-): 0.9812 % / 2.2189 % ||T1||/||T2|| : 5.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.944909 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038112 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040116 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.054230 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.037646 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.038582 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.042321 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050042 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.051682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4520760539 12.3016151959 2 0.5721825183 15.5698783442 3 0.6272072225 17.0671767109 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918798098500616 @@ 3 2 -108.798691634123273 @@ 3 3 -108.743666929936026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1119 % Double Excitation Contribution : 18.8881 % ||T1||/||T2|| : 2.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.869911 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199028 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.106469 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.242336 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.142739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.180124 Printed all double excitations greater than 0.086921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5808 % Double Excitation Contribution : 4.4192 % ||T1||/||T2|| : 4.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.970830 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050432 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070028 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046246 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.060182 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.063765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5535 % Double Excitation Contribution : 7.4465 % ||T1||/||T2|| : 3.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.917871 | | 7 5 | 1 2 | 97 | | 0.244660 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.082415 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.072423 | | 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098322 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.100803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886318350 10.5752101794 2 0.5547573450 15.0957152572 3 0.6185179785 16.8307303525 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.982242317407085 @@ 3 2 -108.816116807474856 @@ 3 3 -108.752356173989227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8834 % Double Excitation Contribution (+/-): 1.0431 % / 3.0735 % ||T1||/||T2|| : 4.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.962870 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.089425 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.054549 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.070962 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.069404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6312 % Double Excitation Contribution (+/-): 0.4347 % / 0.9341 % ||T1||/||T2|| : 8.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.967549 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024505 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.028195 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.026603 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.026574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7999 % Double Excitation Contribution (+/-): 0.9812 % / 2.2189 % ||T1||/||T2|| : 5.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.944909 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038112 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040116 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.042321 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038582 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.054230 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051682 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.050042 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.037646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 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 0.6397436502 17.4083102610 2 0.6467047071 17.5977302559 3 0.9165596483 24.9408567409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.731130502260740 @@ 4 2 -108.724169445319049 @@ 4 3 -108.454314504154013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3962 % Double Excitation Contribution : 12.6038 % ||T1||/||T2|| : 2.6333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.653654 | | 3 2 | 1 1 | 25 | | 0.653653 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.145491 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.124155 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.145491 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.124155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186972 Printed all double excitations greater than 0.071004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5415 % Double Excitation Contribution : 11.4585 % ||T1||/||T2|| : 2.7798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.658150 | | 3 2 | 1 1 | 25 | | -0.658138 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.127421 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.127421 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.127424 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.127424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188193 Printed all double excitations greater than 0.067701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6431 % Double Excitation Contribution : 79.3569 % ||T1||/||T2|| : 0.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.151877 | | 2 3 | 2 1 | 41 | | -0.276352 | | 3 2 | 1 1 | 25 | | 0.151887 | | 3 2 | 2 1 | 26 | | -0.276374 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.464380 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.420186 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.464344 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.420144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.090869 Printed all double excitations greater than 0.178165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 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 0.6385007630 17.3744895810 2 0.6463040613 17.5868281289 3 0.9178241120 24.9752645495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.732373389418228 @@ 4 2 -108.724570091128783 @@ 4 3 -108.453050040417196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9562 % Double Excitation Contribution (+/-): 0.4132 % / 2.6305 % ||T1||/||T2|| : 5.6440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688413 | | 3 2 | 1 1 | 25 | | 0.688382 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.064870 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.053723 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.064874 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.053726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3865 % Double Excitation Contribution (+/-): 0.4287 % / 3.1847 % ||T1||/||T2|| : 5.1647 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 | 40 | | -0.686674 | | 3 2 | 1 1 | 25 | | 0.686678 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.077830 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.054997 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.077831 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.054997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8217 % Double Excitation Contribution (+/-): 0.2474 % / 48.9308 % ||T1||/||T2|| : 1.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.210208 | | 2 3 | 2 1 | 41 | | -0.440644 | | 3 2 | 1 1 | 25 | | 0.210300 | | 3 2 | 2 1 | 26 | | -0.440828 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.371584 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.322557 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.371421 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.322428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.142579 Printed all double excitations greater than 0.140254 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693214554 7.3286096001 2 0.3639389597 9.9032828614 3 0.5160274758 14.0418219063 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.101552696999093 @@ 5 2 -109.006935192743711 @@ 5 3 -108.854846676663016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9069 % Double Excitation Contribution : 3.0931 % ||T1||/||T2|| : 5.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690326 | | 7 3 | 1 1 | 101 | | -0.690326 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043892 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0386 % Double Excitation Contribution : 3.9614 % ||T1||/||T2|| : 4.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.527836 | | 5 1 | 2 3 | 58 | | 0.310092 | | 6 2 | 1 1 | 85 | | 0.533147 | | 7 3 | 1 1 | 101 | | 0.533147 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.056309 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.056309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3235 % Double Excitation Contribution : 6.6765 % ||T1||/||T2|| : 3.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.848159 | | 6 2 | 1 1 | 85 | | 0.260328 | | 7 3 | 1 1 | 101 | | 0.260328 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081129 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105329 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051678 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548534467 4.2137766352 2 0.2000238642 5.4429262192 3 0.3921611542 10.6712478386 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.216020705712879 @@ 5 2 -109.170850288269051 @@ 5 3 -108.978712998261884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3100 % Double Excitation Contribution (+/-): 0.2396 % / 0.4503 % ||T1||/||T2|| : 11.9973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690643 | | 7 3 | 1 1 | 101 | | 0.690643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004066 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003365 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005105 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007192 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006016 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005776 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005497 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003726 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005105 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005497 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007192 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006016 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005776 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003726 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004066 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003365 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007141 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008609 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012688 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007033 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007812 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003610 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014882 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003610 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003363 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003706 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003767 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011815 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012688 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011394 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007033 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008582 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007812 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003940 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014882 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007141 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008609 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007797 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005793 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003534 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003534 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003378 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008933 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004059 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003590 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005813 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008933 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005813 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003332 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005535 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008220 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006350 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006510 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004664 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006503 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003767 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005393 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009033 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006195 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006879 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003709 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003994 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009033 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006195 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003378 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008933 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005813 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008933 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004059 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003590 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005813 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003332 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005535 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009033 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006195 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004664 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006503 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003767 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006350 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006510 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005393 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006879 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003709 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003994 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006195 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008220 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009033 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.011815 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011394 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008582 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003940 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007797 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005793 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003363 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003706 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2675 % Double Excitation Contribution (+/-): 0.1816 % / 0.5509 % ||T1||/||T2|| : 11.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.694739 | | 7 3 | 1 1 | 101 | | 0.694739 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003769 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005187 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007484 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006228 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005966 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005831 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003806 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005187 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005831 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007484 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006228 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005966 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003806 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003769 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007482 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.008743 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013293 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013345 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009461 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004633 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009295 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006767 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003923 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003514 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003457 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004333 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004599 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.015387 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003457 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003923 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004333 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004599 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012210 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.013293 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008211 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013345 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007881 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009461 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004633 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015387 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007482 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008743 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009295 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006767 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003514 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008801 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004269 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003716 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005781 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003431 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005348 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009154 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006253 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006828 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.004674 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006856 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.003770 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005302 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003549 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008730 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006088 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004269 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003716 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005781 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003431 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005348 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004674 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006856 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003770 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003549 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006253 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006828 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005302 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006088 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009154 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008730 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004899 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004225 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004095 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004828 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004328 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004899 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004225 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012210 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008211 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007881 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004095 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004828 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.003424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4382 % Double Excitation Contribution (+/-): 0.5187 % / 1.0431 % ||T1||/||T2|| : 7.9390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.880733 | | 5 1 | 2 3 | 58 | | -0.423881 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043115 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043115 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034899 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024995 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346932161 6.3863272760 2 0.4674484971 12.7199206539 3 0.6533520968 17.7786149307 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.136180936296483 @@ 6 2 -108.903425655308780 @@ 6 3 -108.717522055632315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7494 % Double Excitation Contribution : 6.2506 % ||T1||/||T2|| : 3.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.955994 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.105760 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193649 Printed all double excitations greater than 0.050003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1427 % Double Excitation Contribution : 2.8573 % ||T1||/||T2|| : 5.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.900884 | | 5 2 | 2 1 | 50 | | -0.366090 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.033807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5867 % Double Excitation Contribution : 6.4133 % ||T1||/||T2|| : 3.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.336978 | | 5 2 | 2 1 | 50 | | 0.899626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.096933 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.060087 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.108276 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.058407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193480 Printed all double excitations greater than 0.050649 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002639159 5.4494583594 2 0.4238747780 11.5342194413 3 0.6456069227 17.5678580230 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.170610236528034 @@ 6 2 -108.946999374435336 @@ 6 3 -108.725267229714589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2790 % Double Excitation Contribution (+/-): 0.5375 % / 1.1835 % ||T1||/||T2|| : 7.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.976716 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051816 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040678 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2194 % Double Excitation Contribution (+/-): 0.1884 % / 0.5921 % ||T1||/||T2|| : 11.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.884081 | | 5 2 | 2 1 | 50 | | -0.411323 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.003835 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.007320 | | 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.004668 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 | | 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007400 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.003944 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005290 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003812 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007400 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.003812 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.003878 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009593 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.007253 | | 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003538 | | 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003853 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004304 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004322 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007271 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.004207 | | 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003801 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005804 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007619 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.012879 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.013050 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009300 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011555 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004683 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004263 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.009530 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006034 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008435 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.003565 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006297 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.012911 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009653 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004563 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016141 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004157 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003921 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003861 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004320 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004806 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004481 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004150 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003861 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010248 | | 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005187 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.007090 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004343 | | 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | -0.004406 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.004347 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005246 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | -0.005023 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007827 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007819 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.005387 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005033 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007410 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.006906 | | 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | -0.003590 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005443 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003868 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003947 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.010664 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003807 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004568 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.005135 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005076 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004196 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006014 | | 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003899 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.009269 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005359 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007237 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004100 | | 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003763 | | 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | -0.004252 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005413 | | 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004269 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.006812 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.005669 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003979 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003778 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004174 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004650 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004985 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004650 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.003756 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007548 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004271 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004568 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004180 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004675 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004831 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006857 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010411 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003720 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004278 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003990 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007120 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005166 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 | | 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8132 % Double Excitation Contribution (+/-): 0.6640 % / 1.5228 % ||T1||/||T2|| : 6.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.405429 | | 5 2 | 2 1 | 50 | | 0.869715 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.042860 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.048481 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.030374 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.029838 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.042635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029576 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346932161 6.3863272760 2 0.4674484971 12.7199206539 3 0.6533520968 17.7786149307 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.136180936296483 @@ 7 2 -108.903425655308766 @@ 7 3 -108.717522055632301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7494 % Double Excitation Contribution : 6.2506 % ||T1||/||T2|| : 3.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.955994 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127186 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.105760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193649 Printed all double excitations greater than 0.050003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1427 % Double Excitation Contribution : 2.8573 % ||T1||/||T2|| : 5.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.900884 | | 5 3 | 2 1 | 58 | | -0.366090 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.033807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5867 % Double Excitation Contribution : 6.4133 % ||T1||/||T2|| : 3.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.336978 | | 5 3 | 2 1 | 58 | | 0.899626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.108276 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.058407 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.096933 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.060087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193480 Printed all double excitations greater than 0.050649 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002639159 5.4494583594 2 0.4238747780 11.5342194413 3 0.6456069227 17.5678580230 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.170610236528034 @@ 7 2 -108.946999374435322 @@ 7 3 -108.725267229714589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2790 % Double Excitation Contribution (+/-): 0.5375 % / 1.1835 % ||T1||/||T2|| : 7.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.976716 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040678 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040642 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2194 % Double Excitation Contribution (+/-): 0.1884 % / 0.5921 % ||T1||/||T2|| : 11.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.884081 | | 5 3 | 2 1 | 58 | | -0.411323 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.003835 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.007320 | | 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.004668 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 | | 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007400 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.003812 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007400 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.003944 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005290 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.003812 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003878 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009593 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.007253 | | 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003538 | | 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003853 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004806 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004481 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006034 | | 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003801 | | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.003565 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006297 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.012911 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009653 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004563 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016141 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004157 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003921 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008435 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003861 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.004207 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007619 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.013050 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011555 | | 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004263 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005166 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.009530 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004304 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004322 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007271 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.003756 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004568 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004180 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004150 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003861 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010248 | | 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005187 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.010664 | | 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | -0.004252 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004650 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003807 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004568 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.005135 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005076 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004196 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007819 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.005387 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005033 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007410 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007548 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.009269 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004271 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005359 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006014 | | 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003899 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007237 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004100 | | 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004269 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003763 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005413 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003979 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003778 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.006812 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.005669 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.006906 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004675 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005443 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004650 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004985 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.007090 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004343 | | 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | -0.004406 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.004347 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005246 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | -0.005023 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007827 | | 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | -0.003590 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004174 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003868 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003947 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006857 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004320 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010411 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003720 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004278 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003990 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007120 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003801 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004831 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005804 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.012879 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009300 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8132 % Double Excitation Contribution (+/-): 0.6640 % / 1.5228 % ||T1||/||T2|| : 6.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.405429 | | 5 3 | 2 1 | 58 | | 0.869715 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.042635 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.048481 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.029838 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.042860 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029576 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407831844 6.5520437411 2 0.2693215295 7.3286116157 3 0.7537697705 20.5111188298 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.130090968076942 @@ 8 2 -109.101552622927272 @@ 8 3 -108.617104381982699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4155 % Double Excitation Contribution : 2.5845 % ||T1||/||T2|| : 6.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690669 | | 7 2 | 1 1 | 25 | | -0.690665 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.010301 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.012033 | | 5 4 1 1 | 9 8 2 3 | 37 24 | 3947 | -0.007531 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.010303 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.012033 | | 5 4 1 1 | 24 8 2 3 | 52 24 | 3962 | 0.007531 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007591 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.015038 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.012755 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011890 | | 1 4 5 1 | 1 4 1 2 | 117 12 | 1987 | 0.006546 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007591 | | 1 4 5 1 | 16 4 1 2 | 132 12 | 2002 | -0.006545 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.015040 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.012755 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011890 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011137 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008475 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010573 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008453 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008584 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.031084 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.021115 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018734 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007930 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008269 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027350 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.024647 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.018499 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007649 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008269 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008813 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008588 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027349 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.024646 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.018500 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007649 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008269 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.031084 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.021116 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018733 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007931 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008269 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008810 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010572 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008453 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011138 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008475 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.006496 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.006496 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006877 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018874 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011959 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018875 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011959 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007222 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.011096 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007113 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007113 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018925 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018925 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012598 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012598 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006877 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018875 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011959 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018875 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011959 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007219 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.011096 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018925 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007114 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007114 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012599 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012599 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018925 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008586 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008269 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010433 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006916 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010997 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007071 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006939 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008812 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006816 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009346 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008269 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006982 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008586 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009346 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008269 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008812 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008269 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006815 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010996 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006939 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006981 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010431 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006916 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9070 % Double Excitation Contribution : 3.0930 % ||T1||/||T2|| : 5.5974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690325 | | 7 2 | 1 1 | 25 | | 0.690327 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043892 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6313 % Double Excitation Contribution : 6.3687 % ||T1||/||T2|| : 3.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.675579 | | 7 2 | 2 1 | 26 | | 0.675624 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.069662 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080726 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080738 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.069648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193527 Printed all double excitations greater than 0.050473 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2000224456 5.4428876175 2 0.2381537887 6.4804942465 3 0.7504281603 20.4201889933 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.170851706855956 @@ 8 2 -109.132720363701495 @@ 8 3 -108.620445992093224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2675 % Double Excitation Contribution (+/-): 0.1816 % / 0.5509 % ||T1||/||T2|| : 11.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694747 | | 7 2 | 1 1 | 25 | | 0.694732 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005189 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005831 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003806 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005188 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005832 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003806 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003768 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007485 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006228 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005966 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003769 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007485 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006228 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005967 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004199 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005443 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004288 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.013082 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009677 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008458 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015594 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011151 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009747 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004141 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012209 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015592 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008211 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011150 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007881 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009747 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004140 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.013084 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009677 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008458 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005443 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004288 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004199 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008802 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005781 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004269 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003717 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003431 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005348 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009154 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006254 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006828 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004675 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.006856 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003770 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003549 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.005302 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004828 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008731 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006088 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004269 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003716 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008802 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005782 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003430 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005347 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008731 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004674 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.006856 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003770 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006254 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006828 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.005302 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003549 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006088 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009154 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004828 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004899 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004225 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004095 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003706 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005241 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003457 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004328 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004899 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004225 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004328 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012210 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008211 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007881 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004095 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005241 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003706 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.003424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0439 % Double Excitation Contribution (+/-): 0.2181 % / 0.7380 % ||T1||/||T2|| : 10.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.696266 | | 7 2 | 1 1 | 25 | | 0.696271 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021798 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2052 % Double Excitation Contribution (+/-): 0.4074 % / 1.3873 % ||T1||/||T2|| : 7.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.688542 | | 7 2 | 2 1 | 26 | | 0.688560 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.030604 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.036075 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.036083 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.030596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026794 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3708741524429513 Iter. 1: Coupled cluster CCSD energy : -109.1397488786555954 Iter. 2: Coupled cluster CCSD energy : -109.2295907745705534 Iter. 3: Coupled cluster CCSD energy : -109.2348132138073282 Iter. 4: Coupled cluster CCSD energy : -109.2408311143710904 Iter. 5: Coupled cluster CCSD energy : -109.2428062440754388 Iter. 6: Coupled cluster CCSD energy : -109.2433098268759863 Iter. 7: Coupled cluster CCSD energy : -109.2434592807836253 Iter. 8: Coupled cluster CCSD energy : -109.2435137771812776 Iter. 9: Coupled cluster CCSD energy : -109.2435166872495813 Iter. 10: Coupled cluster CCSD energy : -109.2435154721743658 Iter. 11: Coupled cluster CCSD energy : -109.2435170023157127 Iter. 12: Coupled cluster CCSD energy : -109.2435162483368032 Iter. 13: Coupled cluster CCSD energy : -109.2435166229964238 Iter. 14: Coupled cluster CCSD energy : -109.2435166123783574 Iter. 15: Coupled cluster CCSD energy : -109.2435166862840106 Iter. 16: Coupled cluster CCSD energy : -109.2435167295221135 Iter. 17: Coupled cluster CCSD energy : -109.2435167370479263 CCSD energy converged to within 0.10D-07 is -109.243516737048 Final 2-norm of the CC vector function: 2.47688171D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total RSTAR energy: -109.3708741524 Total CCSD energy: -109.2435167370 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234661432 8.8019615012 2 0.4567154404 12.4278593223 3 0.4626759091 12.5900519271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.920050593859230 @@ 1 2 -108.786801296686690 @@ 1 3 -108.780840827953725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3613 % Double Excitation Contribution : 98.6387 % ||T1||/||T2|| : 0.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.069095 | | 2 2 | 2 1 | 83 | | -0.026807 | | 3 3 | 1 1 | 97 | | -0.069095 | | 3 3 | 2 1 | 98 | | -0.026807 | | 5 5 | 1 2 | 140 | | -0.030260 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.387260 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.387260 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.750336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.023335 Printed all double excitations greater than 0.198634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1328 % Double Excitation Contribution : 84.8672 % ||T1||/||T2|| : 0.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.256125 | | 3 3 | 1 1 | 97 | | 0.256125 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.565376 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.565376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8778 Printed all single excitations greater than 0.077802 Printed all double excitations greater than 0.184247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3763 % Double Excitation Contribution : 99.6237 % ||T1||/||T2|| : 0.0615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.038435 | | 2 2 | 2 1 | 83 | | -0.012830 | | 3 3 | 1 1 | 97 | | 0.038435 | | 3 3 | 2 1 | 98 | | 0.012830 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.659194 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.659194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.012268 Printed all double excitations greater than 0.199623 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5112162492 13.9109017727 2 0.5283417970 14.3769116328 3 0.5691047674 15.4861284824 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.732300487798938 @@ 1 2 -108.715174940031915 @@ 1 3 -108.674411969611214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1677 % Double Excitation Contribution (+/-): 62.7476 % / 13.0847 % ||T1||/||T2|| : 0.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.283518 | | 3 3 | 1 1 | 97 | | -0.283518 | | 5 5 | 1 2 | 140 | | 0.208437 | | 5 5 | 2 2 | 141 | | -0.102421 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.196401 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.196401 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.737537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.098321 Printed all double excitations greater than 0.174163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2904 % Double Excitation Contribution (+/-): 0.4055 % / 1.3041 % ||T1||/||T2|| : 7.5824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957466 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.028479 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037752 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8895 % Double Excitation Contribution (+/-): 1.2959 % / 32.8146 % ||T1||/||T2|| : 1.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.704668 | | 5 5 | 2 2 | 141 | | -0.325459 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.342890 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.177348 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.342890 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.177348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.162345 Printed all double excitations greater than 0.116808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3949390651 10.7468386387 2 0.5029181676 13.6850994857 3 0.5264991253 14.3267699837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.848577671992729 @@ 2 2 -108.740598569411205 @@ 2 3 -108.717017611786318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0339 % Double Excitation Contribution : 60.9661 % ||T1||/||T2|| : 0.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.604775 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.584789 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.180678 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.415540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.124954 Printed all double excitations greater than 0.156162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4404 % Double Excitation Contribution : 62.5596 % ||T1||/||T2|| : 0.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.134744 | | 6 5 | 1 2 | 97 | | 0.586701 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.522620 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.485945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.122377 Printed all double excitations greater than 0.158189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0979 % Double Excitation Contribution : 51.9021 % ||T1||/||T2|| : 0.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.478361 | | 6 5 | 1 2 | 97 | | -0.481906 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.401108 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.482830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.138705 Printed all double excitations greater than 0.144086 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713171662 10.1040540740 2 0.3911157054 10.6427997291 3 0.4541828742 12.3589446920 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.872199570820143 @@ 2 2 -108.852401031687151 @@ 2 3 -108.789333862827192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4167 % Double Excitation Contribution (+/-): 0.1488 % / 7.4345 % ||T1||/||T2|| : 3.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.944582 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.151045 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.172527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192267 Printed all double excitations greater than 0.055076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9386 % Double Excitation Contribution (+/-): 9.8826 % / 84.1788 % ||T1||/||T2|| : 0.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.060780 | | 2 1 | 1 3 | 31 | | -0.162774 | | 6 5 | 1 2 | 97 | | 0.145481 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.615871 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.301715 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.627299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.048738 Printed all double excitations greater than 0.193971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4022 % Double Excitation Contribution (+/-): 33.2993 % / 38.2985 % ||T1||/||T2|| : 0.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.513832 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.561209 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.466185 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.354327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.106587 Printed all double excitations greater than 0.169231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3949390651 10.7468386387 2 0.5029181676 13.6850994857 3 0.5264991253 14.3267699837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.848577671992743 @@ 3 2 -108.740598569411205 @@ 3 3 -108.717017611786318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0339 % Double Excitation Contribution : 60.9661 % ||T1||/||T2|| : 0.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.604775 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.180678 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.584789 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.415540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.124954 Printed all double excitations greater than 0.156162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4404 % Double Excitation Contribution : 62.5596 % ||T1||/||T2|| : 0.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.134744 | | 7 5 | 1 2 | 97 | | 0.586701 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.485945 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.522620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.122377 Printed all double excitations greater than 0.158189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0979 % Double Excitation Contribution : 51.9021 % ||T1||/||T2|| : 0.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.478361 | | 7 5 | 1 2 | 97 | | -0.481906 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.401108 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.482830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.138705 Printed all double excitations greater than 0.144086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713171662 10.1040540740 2 0.3911157054 10.6427997291 3 0.4541828742 12.3589446920 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.872199570820143 @@ 3 2 -108.852401031687165 @@ 3 3 -108.789333862827178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4167 % Double Excitation Contribution (+/-): 0.1488 % / 7.4345 % ||T1||/||T2|| : 3.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.944582 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.151045 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.172527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192267 Printed all double excitations greater than 0.055076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9386 % Double Excitation Contribution (+/-): 9.8826 % / 84.1788 % ||T1||/||T2|| : 0.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.060780 | | 3 1 | 1 3 | 31 | | -0.162774 | | 7 5 | 1 2 | 97 | | 0.145481 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.615871 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.301715 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.627299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.048738 Printed all double excitations greater than 0.193971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4022 % Double Excitation Contribution (+/-): 33.2993 % / 38.2985 % ||T1||/||T2|| : 0.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.513832 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.466185 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.561209 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.354327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.106587 Printed all double excitations greater than 0.169231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3838305668 10.4445610241 2 0.4567151857 12.4278523925 3 0.4626757089 12.5900464797 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.859686170271630 @@ 4 2 -108.786801551350408 @@ 4 3 -108.780841028141154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0306 % Double Excitation Contribution : 99.9694 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011810 | | 2 3 | 11 1 | 50 | | 0.003585 | | 3 2 | 5 1 | 29 | | -0.011810 | | 3 2 | 11 1 | 35 | | -0.003585 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.489307 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.489306 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.489306 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.489307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003499 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8250 % Double Excitation Contribution : 91.1750 % ||T1||/||T2|| : 0.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.195592 | | 3 2 | 1 1 | 25 | | -0.195592 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.550727 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.312780 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.550728 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.312779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.059414 Printed all double excitations greater than 0.190971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1949 % Double Excitation Contribution : 99.8051 % ||T1||/||T2|| : 0.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.027661 | | 2 3 | 2 1 | 41 | | 0.009232 | | 3 2 | 1 1 | 25 | | 0.027661 | | 3 2 | 2 1 | 26 | | 0.009232 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.361907 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.587608 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.361907 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.587607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.008829 Printed all double excitations greater than 0.199805 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221009465 8.7648126097 2 0.3814342816 10.3793547888 3 0.4789340767 13.0324591716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.921415790546050 @@ 4 2 -108.862082455398024 @@ 4 3 -108.764582660374543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3454 % Double Excitation Contribution (+/-): 0.0762 % / 99.5784 % ||T1||/||T2|| : 0.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.036408 | | 3 2 | 1 1 | 25 | | -0.036408 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488871 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.481310 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488871 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.481310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.011754 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4673 % Double Excitation Contribution (+/-): 0.1785 % / 98.3542 % ||T1||/||T2|| : 0.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.079907 | | 3 2 | 1 1 | 25 | | -0.079907 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.496229 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.470159 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.496229 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.470159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.024226 Printed all double excitations greater than 0.198527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7067 % Double Excitation Contribution (+/-): 6.2570 % / 72.0363 % ||T1||/||T2|| : 0.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.307707 | | 3 2 | 1 1 | 25 | | 0.307707 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.245598 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.367718 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.397951 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.367718 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.397951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.093181 Printed all double excitations greater than 0.176967 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1973676869 5.3706479583 2 0.3274528516 8.9104453547 3 0.5464460902 14.8695545102 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046149050168864 @@ 5 2 -108.916063885478749 @@ 5 3 -108.697070646856275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2824 % Double Excitation Contribution : 4.7176 % ||T1||/||T2|| : 4.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.683148 | | 7 3 | 1 1 | 101 | | -0.683148 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.049106 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.064038 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.064038 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.049106 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057144 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.057144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5697 % Double Excitation Contribution : 4.4303 % ||T1||/||T2|| : 4.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.550839 | | 5 1 | 2 3 | 58 | | 0.351421 | | 6 2 | 1 1 | 85 | | 0.504147 | | 7 3 | 1 1 | 101 | | 0.504147 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047207 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1052 % Double Excitation Contribution : 5.8948 % ||T1||/||T2|| : 3.9955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.785866 | | 5 1 | 2 3 | 58 | | 0.267430 | | 6 2 | 1 1 | 85 | | 0.289065 | | 7 3 | 1 1 | 101 | | 0.289065 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052120 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.066206 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070594 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070594 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.053998 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.053998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048559 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0611370269 1.6636231298 2 0.1239896574 3.3739302043 3 0.3536786199 9.6240848123 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.182379710099013 @@ 5 2 -109.119527079695132 @@ 5 3 -108.889838117172033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.1728 % / 0.4191 % ||T1||/||T2|| : 12.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690457 | | 7 3 | 1 1 | 101 | | 0.690457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004180 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003585 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003859 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006089 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005422 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004981 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004874 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003859 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004874 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006089 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005422 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004981 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004180 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003585 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003407 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004840 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003159 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003663 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004131 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007095 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003159 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003663 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004131 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003178 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003331 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003284 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008102 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004840 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008890 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006027 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007095 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003407 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006691 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004800 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003145 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003145 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003768 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010287 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004870 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004035 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006345 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010287 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006345 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004359 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003460 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003854 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003287 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003313 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006574 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003614 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003216 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004359 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003513 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012163 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003443 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004524 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005435 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005300 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004228 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.003655 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010481 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006666 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003306 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003713 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003567 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010481 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006666 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003624 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003370 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003768 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010287 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006345 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010287 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004870 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004035 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006345 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003460 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003854 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003287 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003313 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006574 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004359 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003614 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003216 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004359 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003513 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010481 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006666 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005300 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004524 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005435 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004228 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003306 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003713 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003567 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006666 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012163 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003443 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003655 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010481 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003624 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003370 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008102 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008890 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006027 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006691 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004800 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003178 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003331 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.0934 % / 0.6087 % ||T1||/||T2|| : 11.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.694432 | | 7 3 | 1 1 | 101 | | 0.694432 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016970 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8230 % Double Excitation Contribution (+/-): 0.2026 % / 0.9744 % ||T1||/||T2|| : 9.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.852549 | | 5 1 | 2 3 | 58 | | -0.474653 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030837 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021698 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996493648 5.4327355739 2 0.4004070581 10.8956302982 3 0.6124128654 16.6646017759 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.043867372210030 @@ 6 2 -108.843109678953695 @@ 6 3 -108.631103871633940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5841 % Double Excitation Contribution : 5.4159 % ||T1||/||T2|| : 4.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.961090 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.070138 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.119202 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9700 % Double Excitation Contribution : 4.0300 % ||T1||/||T2|| : 4.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.874371 | | 5 2 | 2 1 | 50 | | -0.407043 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6377 % Double Excitation Contribution : 17.3623 % ||T1||/||T2|| : 2.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.306635 | | 5 2 | 2 1 | 50 | | 0.781452 | | 6 1 | 1 2 | 17 | | 0.319726 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.164157 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.229627 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.147575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.181811 Printed all double excitations greater than 0.083336 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565697538 4.2604797269 2 0.3538703217 9.6293012838 3 0.6101571053 16.6032194209 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.086946983224706 @@ 6 2 -108.889646415366670 @@ 6 3 -108.633359631742437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.1857 % / 1.0375 % ||T1||/||T2|| : 8.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978740 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041748 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023917 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0696 % Double Excitation Contribution (+/-): 0.1298 % / 0.8005 % ||T1||/||T2|| : 10.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.865864 | | 5 2 | 2 1 | 50 | | -0.446232 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.022830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5601 % Double Excitation Contribution (+/-): 0.2654 % / 2.1745 % ||T1||/||T2|| : 6.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.447447 | | 5 2 | 2 1 | 50 | | 0.851844 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.044626 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.047311 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.037124 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.056448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031240 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996493648 5.4327355739 2 0.4004070581 10.8956302982 3 0.6124128654 16.6646017759 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.043867372210030 @@ 7 2 -108.843109678953695 @@ 7 3 -108.631103871633954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5841 % Double Excitation Contribution : 5.4159 % ||T1||/||T2|| : 4.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.961090 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.119202 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.070138 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9700 % Double Excitation Contribution : 4.0300 % ||T1||/||T2|| : 4.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.874371 | | 5 3 | 2 1 | 58 | | -0.407043 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6377 % Double Excitation Contribution : 17.3623 % ||T1||/||T2|| : 2.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.306635 | | 5 3 | 2 1 | 58 | | 0.781452 | | 7 1 | 1 2 | 17 | | 0.319726 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.164157 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.229627 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.147575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.181811 Printed all double excitations greater than 0.083336 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565697538 4.2604797269 2 0.3538703217 9.6293012838 3 0.6101571053 16.6032194209 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.086946983224720 @@ 7 2 -108.889646415366670 @@ 7 3 -108.633359631742451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.1857 % / 1.0375 % ||T1||/||T2|| : 8.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978740 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023917 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028679 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0696 % Double Excitation Contribution (+/-): 0.1298 % / 0.8005 % ||T1||/||T2|| : 10.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.865864 | | 5 3 | 2 1 | 58 | | -0.446232 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.022830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5601 % Double Excitation Contribution (+/-): 0.2654 % / 2.1745 % ||T1||/||T2|| : 6.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.447447 | | 5 3 | 2 1 | 58 | | 0.851844 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.047311 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.037124 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.044626 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.056448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031240 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1748084051 4.7567786740 2 0.1973679386 5.3706548088 3 0.7067753537 19.2323357009 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.068708331958462 @@ 8 2 -109.046148798417619 @@ 8 3 -108.536741383302484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7288 % Double Excitation Contribution : 3.2712 % ||T1||/||T2|| : 5.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.687428 | | 7 2 | 1 1 | 25 | | -0.687428 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009276 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009276 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007632 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011861 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010115 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009735 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007632 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011861 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010115 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009735 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012551 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007881 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010448 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007639 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010827 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.034331 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.018738 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017587 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007402 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010758 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027049 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023557 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017609 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007243 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010758 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011761 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007822 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010827 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027049 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023557 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017609 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007243 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010758 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.034331 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.018738 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017587 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007402 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010758 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011761 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007822 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010449 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007639 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012551 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007881 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007660 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020766 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012619 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020766 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012619 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012482 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008133 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008133 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008428 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008428 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021320 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021320 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013441 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013441 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007660 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020766 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012619 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020766 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012619 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008133 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012482 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008133 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021320 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008428 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008428 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013441 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013441 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021320 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010827 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.024432 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016477 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012815 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010758 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013197 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008309 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015299 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007695 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008551 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011761 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.007822 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017149 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021296 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012837 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010758 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007327 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010827 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017149 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021296 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.012837 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010758 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011761 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024432 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.016477 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.012815 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010758 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.007822 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015299 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008551 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007327 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013197 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008309 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.007235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2824 % Double Excitation Contribution : 4.7176 % ||T1||/||T2|| : 4.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.683147 | | 7 2 | 1 1 | 25 | | 0.683147 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057145 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0305 % Double Excitation Contribution : 12.9695 % ||T1||/||T2|| : 2.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.649123 | | 7 2 | 2 1 | 26 | | 0.649146 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.101257 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100180 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100182 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.101255 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.126726 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087971 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087969 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.126724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.186580 Printed all double excitations greater than 0.072026 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1239891245 3.3739157048 2 0.1622093418 4.4139407234 3 0.7074661326 19.2511327491 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.119527612541177 @@ 8 2 -109.081307395202089 @@ 8 3 -108.536050604470631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.0934 % / 0.6087 % ||T1||/||T2|| : 11.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694431 | | 7 2 | 1 1 | 25 | | 0.694431 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004131 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004907 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004131 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004907 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004156 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006580 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005381 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005232 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003608 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004156 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003608 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006580 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005381 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005232 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003800 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008653 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007141 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005454 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014469 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008911 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008054 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003488 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014469 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008911 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008054 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003488 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008653 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007141 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005454 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003800 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003831 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010515 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006391 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004944 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004108 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003445 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003522 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006288 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003822 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003900 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003496 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012588 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003472 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.003565 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005261 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005222 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004091 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003666 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003445 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.003814 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004741 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003396 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010424 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006617 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003496 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003358 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003831 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004944 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004108 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010515 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006391 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003822 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003445 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003522 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006288 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003900 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003496 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010424 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005222 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.003565 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005261 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003666 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003445 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004091 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003396 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006617 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012588 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003472 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.003814 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004741 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003496 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003358 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005051 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005306 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003469 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009443 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006294 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005044 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005655 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004006 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006874 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003863 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003959 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005795 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003886 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006619 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003615 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005051 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005306 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003469 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006619 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005795 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009443 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006294 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005044 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005655 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003886 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006874 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003959 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003615 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004006 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8815 % Double Excitation Contribution (+/-): 0.1100 % / 1.0085 % ||T1||/||T2|| : 9.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.694832 | | 7 2 | 1 1 | 25 | | 0.694832 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028439 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7234 % Double Excitation Contribution (+/-): 0.3729 % / 2.9037 % ||T1||/||T2|| : 5.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.681412 | | 7 2 | 2 1 | 26 | | 0.681416 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.037460 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.058564 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.058565 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.037459 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.038634 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.038634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.2435167370479263 Iter. 1: Coupled cluster CC3 energy : -109.3105736256473222 Iter. 2: Coupled cluster CC3 energy : -109.2917095437839663 Iter. 3: Coupled cluster CC3 energy : -109.2939685618879651 Iter. 4: Coupled cluster CC3 energy : -109.2948354455763962 Iter. 5: Coupled cluster CC3 energy : -109.2953633553130430 Iter. 6: Coupled cluster CC3 energy : -109.2956245335866754 Iter. 7: Coupled cluster CC3 energy : -109.2956954377673355 Iter. 8: Coupled cluster CC3 energy : -109.2957123353369440 Iter. 9: Coupled cluster CC3 energy : -109.2957154800635919 Iter. 10: Coupled cluster CC3 energy : -109.2957140979906541 Iter. 11: Coupled cluster CC3 energy : -109.2957151758110967 Iter. 12: Coupled cluster CC3 energy : -109.2957151994440466 Iter. 13: Coupled cluster CC3 energy : -109.2957152971652306 Iter. 14: Coupled cluster CC3 energy : -109.2957153377358566 Iter. 15: Coupled cluster CC3 energy : -109.2957153613194521 Iter. 16: Coupled cluster CC3 energy : -109.2957153731840805 Iter. 17: Coupled cluster CC3 energy : -109.2957153745155239 CC3 energy converged to within 0.10D-07 is -109.295715374516 Final 2-norm of the CC vector function: 8.58267447D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total RSTAR energy: -109.2435167370 Total CC3 energy: -109.2957153745 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392091358 6.5092116996 2 0.3681400275 10.0175997320 3 0.3805212900 10.3545110222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.056506238759880 @@ 1 2 -108.927575346991134 @@ 1 3 -108.915194084519470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8893 % Double Excitation Contribution : 99.1107 % ||T1||/||T2|| : 0.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.021725 | | 2 2 | 1 1 | 82 | | -0.055628 | | 2 2 | 2 1 | 83 | | -0.022168 | | 3 3 | 1 1 | 97 | | -0.055628 | | 3 3 | 2 1 | 98 | | -0.022168 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383872 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383872 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.018861 Printed all double excitations greater than 0.199109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5479 % Double Excitation Contribution : 99.4521 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.043966 | | 2 2 | 2 1 | 83 | | -0.018689 | | 3 3 | 1 1 | 97 | | 0.043966 | | 3 3 | 2 1 | 98 | | 0.018689 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.278501 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278501 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.580840 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.580840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.014805 Printed all double excitations greater than 0.199451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0640 % Double Excitation Contribution : 94.9360 % ||T1||/||T2|| : 0.2310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.143546 | | 2 2 | 2 1 | 83 | | -0.052090 | | 3 3 | 1 1 | 97 | | 0.143546 | | 3 3 | 2 1 | 98 | | 0.052090 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.510854 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.510854 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.349651 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.349651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9017 Printed all single excitations greater than 0.045007 Printed all double excitations greater than 0.194870 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= 0.380521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242074 6.587180 2 0.371668 10.113614 3 0.383197 10.427315 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= 0.383197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241969 6.584306 2 0.371560 10.110655 3 0.383117 10.425147 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.912598268177547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9056 % Double Excitation Contribution : 99.0944 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.021410 | | 2 2 | 1 1 | 82 | | -0.056203 | | 2 2 | 2 1 | 83 | | -0.022372 | | 3 3 | 1 1 | 97 | | -0.056203 | | 3 3 | 2 1 | 98 | | -0.022372 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384002 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384002 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.019033 Printed all double excitations greater than 0.199092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5721 % Double Excitation Contribution : 99.4279 % ||T1||/||T2|| : 0.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.045281 | | 2 2 | 2 1 | 83 | | -0.018829 | | 3 3 | 1 1 | 97 | | 0.045281 | | 3 3 | 2 1 | 98 | | 0.018829 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276210 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276209 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584063 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.015128 Printed all double excitations greater than 0.199427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3168 % Double Excitation Contribution : 94.6832 % ||T1||/||T2|| : 0.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.147409 | | 2 2 | 2 1 | 83 | | -0.052878 | | 3 3 | 1 1 | 97 | | 0.147409 | | 3 3 | 2 1 | 98 | | 0.052878 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.512778 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.512778 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.345543 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.345543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.046116 Printed all double excitations greater than 0.194611 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= 0.371560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242362 6.594993 2 0.372038 10.123661 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= 0.372038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242346 6.594567 2 0.372019 10.123141 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.923696785894393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9074 % Double Excitation Contribution : 99.0926 % ||T1||/||T2|| : 0.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.021381 | | 2 2 | 1 1 | 82 | | -0.056263 | | 2 2 | 2 1 | 83 | | -0.022406 | | 3 3 | 1 1 | 97 | | -0.056263 | | 3 3 | 2 1 | 98 | | -0.022406 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384025 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384025 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.019052 Printed all double excitations greater than 0.199091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5782 % Double Excitation Contribution : 99.4218 % ||T1||/||T2|| : 0.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.045582 | | 2 2 | 2 1 | 83 | | -0.018879 | | 3 3 | 1 1 | 97 | | 0.045582 | | 3 3 | 2 1 | 98 | | 0.018879 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276270 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276270 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584180 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.015208 Printed all double excitations greater than 0.199421 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246494 6.707432 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246378 6.704290 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246382 6.704384 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 -109.049333772153716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9315 % Double Excitation Contribution : 99.0685 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.020945 | | 2 2 | 1 1 | 82 | | -0.057088 | | 2 2 | 2 1 | 83 | | -0.022698 | | 3 3 | 1 1 | 97 | | -0.057088 | | 3 3 | 2 1 | 98 | | -0.022698 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384291 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384291 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.019303 Printed all double excitations greater than 0.199066 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.569105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4059347433 11.0460462637 2 0.4723133380 12.8522997074 3 0.5063364463 13.7781155811 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.889780631231602 @@ 1 2 -108.823402036531078 @@ 1 3 -108.789378928166371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9069 % Double Excitation Contribution (+/-): 78.6474 % / 18.4457 % ||T1||/||T2|| : 0.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.036067 | | 2 2 | 1 1 | 82 | | -0.046593 | | 3 3 | 1 1 | 97 | | -0.046593 | | 5 5 | 1 2 | 140 | | 0.123119 | | 5 5 | 2 2 | 141 | | -0.066855 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.236358 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.236358 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8904 Printed all single excitations greater than 0.034099 Printed all double excitations greater than 0.197072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5696 % Double Excitation Contribution (+/-): 0.9888 % / 82.4416 % ||T1||/||T2|| : 0.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.163270 | | 5 5 | 1 2 | 140 | | 0.327219 | | 5 5 | 2 2 | 141 | | -0.133333 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.554044 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283381 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.554044 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.081412 Printed all double excitations greater than 0.182680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6573 % Double Excitation Contribution (+/-): 0.4500 % / 1.8927 % ||T1||/||T2|| : 6.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960229 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038321 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030612 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= 0.506336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409092 11.131948 2 0.474941 12.923798 3 0.507503 13.809848 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= 0.507503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409035 11.130402 2 0.474898 12.922642 3 0.507486 13.809409 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.788228898520288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0960 % Double Excitation Contribution (+/-): 78.5120 % / 18.3920 % ||T1||/||T2|| : 0.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.037039 | | 2 2 | 1 1 | 82 | | -0.052841 | | 3 3 | 1 1 | 97 | | -0.052840 | | 5 5 | 1 2 | 140 | | 0.124338 | | 5 5 | 2 2 | 141 | | -0.067417 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235957 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235957 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8906 Printed all single excitations greater than 0.035191 Printed all double excitations greater than 0.196880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0162 % Double Excitation Contribution (+/-): 0.9748 % / 82.0090 % ||T1||/||T2|| : 0.4528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.168619 | | 5 5 | 1 2 | 140 | | 0.330682 | | 5 5 | 2 2 | 141 | | -0.134735 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.552104 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283358 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.552105 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.082501 Printed all double excitations greater than 0.182191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6666 % Double Excitation Contribution (+/-): 0.4470 % / 1.8864 % ||T1||/||T2|| : 6.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960006 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038299 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030551 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= 0.474898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241537 6.572569 2 0.410606 11.173169 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= 0.410606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243756 6.632932 2 0.413579 11.254070 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= 0.413579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243655 6.630193 2 0.413445 11.250402 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= 0.413445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243660 6.630317 2 0.413450 11.250556 Converged root to diff. -0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.882265024152545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2881 % Double Excitation Contribution (+/-): 0.0666 % / 99.6453 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.033135 | | 2 2 | 5 1 | 86 | | -0.011000 | | 3 3 | 1 1 | 97 | | 0.033135 | | 3 3 | 5 1 | 101 | | 0.011000 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010736 Printed all double excitations greater than 0.199712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3882 % Double Excitation Contribution (+/-): 78.2979 % / 18.3139 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.038351 | | 2 2 | 1 1 | 82 | | -0.061396 | | 3 3 | 1 1 | 97 | | -0.061398 | | 5 5 | 1 2 | 140 | | 0.126167 | | 5 5 | 2 2 | 141 | | -0.068244 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235369 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235370 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.808261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8909 Printed all single excitations greater than 0.036814 Printed all double excitations greater than 0.196583 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249055 6.777140 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248893 6.772720 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248898 6.772853 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.046817601200999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2893 % Double Excitation Contribution (+/-): 0.0665 % / 99.6443 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.033183 | | 2 2 | 5 1 | 86 | | -0.011031 | | 3 3 | 1 1 | 97 | | 0.033183 | | 3 3 | 5 1 | 101 | | 0.011031 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.010757 Printed all double excitations greater than 0.199711 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.526499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3053800664 8.3098143177 2 0.4086987983 11.1212600266 3 0.4731764205 12.8757853775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.990335308084880 @@ 2 2 -108.887016576219537 @@ 2 3 -108.822538954009218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1495 % Double Excitation Contribution : 87.8505 % ||T1||/||T2|| : 0.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.071005 | | 6 5 | 1 2 | 97 | | 0.331691 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.679535 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210906 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.555058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.069712 Printed all double excitations greater than 0.187457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3886 % Double Excitation Contribution : 96.6114 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.046752 | | 2 1 | 1 3 | 31 | | -0.048904 | | 6 5 | 1 2 | 97 | | 0.164528 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.397202 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816293 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.265006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.036816 Printed all double excitations greater than 0.196582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2866 % Double Excitation Contribution : 35.7134 % ||T1||/||T2|| : 1.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.785727 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227697 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220695 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.280182 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149223 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.182636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.160358 Printed all double excitations greater than 0.119521 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= 0.473176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307957 8.379942 2 0.411263 11.191048 3 0.474408 12.909301 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= 0.474408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307899 8.378364 2 0.411206 11.189481 3 0.474388 12.908759 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.821327185086304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4783 % Double Excitation Contribution : 87.5217 % ||T1||/||T2|| : 0.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.071986 | | 6 5 | 1 2 | 97 | | 0.336236 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.678669 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210312 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.553508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.070649 Printed all double excitations greater than 0.187106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5750 % Double Excitation Contribution : 96.4250 % ||T1||/||T2|| : 0.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.048337 | | 2 1 | 1 3 | 31 | | -0.049546 | | 6 5 | 1 2 | 97 | | 0.169311 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.393534 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815772 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.267722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.037815 Printed all double excitations greater than 0.196392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7201 % Double Excitation Contribution : 35.2799 % ||T1||/||T2|| : 1.3544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.788637 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227417 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220098 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.269304 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149940 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.183918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.160898 Printed all double excitations greater than 0.118794 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= 0.411206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310785 8.456890 2 0.414093 11.268037 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= 0.414093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310659 8.453472 2 0.413965 11.264566 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= 0.413965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310665 8.453633 2 0.413971 11.264717 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.881744612790939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8482 % Double Excitation Contribution : 87.1518 % ||T1||/||T2|| : 0.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.073015 | | 6 5 | 1 2 | 97 | | 0.341286 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677697 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209696 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.551723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.071689 Printed all double excitations greater than 0.186710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7969 % Double Excitation Contribution : 96.2031 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.050182 | | 2 1 | 1 3 | 31 | | -0.050121 | | 6 5 | 1 2 | 97 | | 0.174883 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.389462 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815076 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.270788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.038972 Printed all double excitations greater than 0.196166 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315031 8.572437 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314858 8.567731 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314865 8.567926 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.980849878993013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4291 % Double Excitation Contribution : 86.5709 % ||T1||/||T2|| : 0.3939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.074563 | | 6 5 | 1 2 | 97 | | 0.349078 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.676190 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208777 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.548850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.073292 Printed all double excitations greater than 0.186087 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.454183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2851731720 7.7599567506 2 0.3149736000 8.5708676455 3 0.3812706791 10.3749029357 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.010542202482142 @@ 2 2 -108.980741774519103 @@ 2 3 -108.914444695461242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7287 % Double Excitation Contribution (+/-): 8.9324 % / 87.3390 % ||T1||/||T2|| : 0.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.115735 | | 2 1 | 2 3 | 32 | | -0.050390 | | 2 1 | 3 3 | 33 | | 0.040498 | | 6 5 | 1 2 | 97 | | -0.134013 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604387 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.286072 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.038620 Printed all double excitations greater than 0.196236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1527 % Double Excitation Contribution (+/-): 22.1375 % / 40.7099 % ||T1||/||T2|| : 0.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.598934 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.188700 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.457529 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.502946 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.297076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.121906 Printed all double excitations greater than 0.158553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3942 % Double Excitation Contribution (+/-): 4.7196 % / 46.8862 % ||T1||/||T2|| : 0.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.672656 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.345867 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.207265 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.150122 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.539001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.139132 Printed all double excitations greater than 0.143674 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= 0.381271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288623 7.853833 2 0.318568 8.668683 3 0.384056 10.450699 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= 0.384056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288495 7.850356 2 0.318437 8.665102 3 0.383959 10.448068 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.911755943115239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7123 % Double Excitation Contribution (+/-): 8.8836 % / 87.4041 % ||T1||/||T2|| : 0.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.117414 | | 2 1 | 2 3 | 32 | | -0.050565 | | 2 1 | 3 3 | 33 | | 0.040738 | | 6 5 | 1 2 | 97 | | -0.131640 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604280 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.285278 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.038535 Printed all double excitations greater than 0.196253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1194 % Double Excitation Contribution (+/-): 21.3328 % / 39.5478 % ||T1||/||T2|| : 0.8016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.614527 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.191054 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.449019 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.495933 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.288490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.125091 Printed all double excitations greater than 0.156052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8265 % Double Excitation Contribution (+/-): 5.4846 % / 36.6889 % ||T1||/||T2|| : 1.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.738286 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.311102 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.224523 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.144285 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.466289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.152087 Printed all double excitations greater than 0.129882 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= 0.318437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291420 7.929933 2 0.321439 8.746791 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= 0.321439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291290 7.926394 2 0.321305 8.743167 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= 0.321305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291295 7.926551 2 0.321309 8.743271 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.974406068960590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7006 % Double Excitation Contribution (+/-): 8.8476 % / 87.4517 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.118792 | | 2 1 | 2 3 | 32 | | -0.050717 | | 2 1 | 3 3 | 33 | | 0.040943 | | 6 5 | 1 2 | 97 | | -0.129702 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604208 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284688 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.038474 Printed all double excitations greater than 0.196265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8555 % Double Excitation Contribution (+/-): 20.6186 % / 38.5259 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.627974 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192852 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.441332 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.489572 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.281061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.127837 Printed all double excitations greater than 0.153811 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292583 7.961591 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292529 7.960110 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.003186692412314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6943 % Double Excitation Contribution (+/-): 8.8406 % / 87.4651 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.119447 | | 2 1 | 2 3 | 32 | | -0.050784 | | 2 1 | 3 3 | 33 | | 0.041049 | | 6 5 | 1 2 | 97 | | -0.128734 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604222 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284574 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.038441 Printed all double excitations greater than 0.196271 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.526499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3053800664 8.3098143177 2 0.4086987983 11.1212600266 3 0.4731764205 12.8757853775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.990335308084880 @@ 3 2 -108.887016576219509 @@ 3 3 -108.822538954009218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1495 % Double Excitation Contribution : 87.8505 % ||T1||/||T2|| : 0.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.071005 | | 7 5 | 1 2 | 97 | | 0.331691 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210906 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.679535 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.555058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.069712 Printed all double excitations greater than 0.187457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3886 % Double Excitation Contribution : 96.6114 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.046752 | | 3 1 | 1 3 | 31 | | -0.048904 | | 7 5 | 1 2 | 97 | | 0.164528 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.397202 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.265006 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.816293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.036816 Printed all double excitations greater than 0.196582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2866 % Double Excitation Contribution : 35.7134 % ||T1||/||T2|| : 1.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.785727 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.280182 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220695 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227697 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.182636 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.160358 Printed all double excitations greater than 0.119521 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= 0.473176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307957 8.379942 2 0.411263 11.191048 3 0.474408 12.909301 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= 0.474408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307899 8.378364 2 0.411206 11.189481 3 0.474388 12.908759 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.821327185086318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4783 % Double Excitation Contribution : 87.5217 % ||T1||/||T2|| : 0.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.071986 | | 7 5 | 1 2 | 97 | | 0.336236 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210312 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.678669 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.553508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.070649 Printed all double excitations greater than 0.187106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5750 % Double Excitation Contribution : 96.4250 % ||T1||/||T2|| : 0.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.048337 | | 3 1 | 1 3 | 31 | | -0.049546 | | 7 5 | 1 2 | 97 | | 0.169311 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.393534 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.267722 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.037815 Printed all double excitations greater than 0.196392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7201 % Double Excitation Contribution : 35.2799 % ||T1||/||T2|| : 1.3544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.788637 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.269304 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220098 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227417 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.183918 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.160898 Printed all double excitations greater than 0.118794 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= 0.411206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310785 8.456890 2 0.414093 11.268037 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= 0.414093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310659 8.453472 2 0.413965 11.264566 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= 0.413965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310665 8.453633 2 0.413971 11.264717 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.881744612790911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8482 % Double Excitation Contribution : 87.1518 % ||T1||/||T2|| : 0.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.073015 | | 7 5 | 1 2 | 97 | | 0.341286 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209696 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677697 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.551723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.071689 Printed all double excitations greater than 0.186710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7969 % Double Excitation Contribution : 96.2031 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.050182 | | 3 1 | 1 3 | 31 | | -0.050121 | | 7 5 | 1 2 | 97 | | 0.174883 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.389462 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.270788 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.038972 Printed all double excitations greater than 0.196166 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315031 8.572437 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314858 8.567731 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314865 8.567926 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.980849878993013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4291 % Double Excitation Contribution : 86.5709 % ||T1||/||T2|| : 0.3939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.074563 | | 7 5 | 1 2 | 97 | | 0.349078 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208777 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.676190 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.548850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.073292 Printed all double excitations greater than 0.186087 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.454183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2851731720 7.7599567506 2 0.3149736000 8.5708676455 3 0.3812706791 10.3749029357 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.010542202482142 @@ 3 2 -108.980741774519132 @@ 3 3 -108.914444695461214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7287 % Double Excitation Contribution (+/-): 8.9324 % / 87.3390 % ||T1||/||T2|| : 0.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.115735 | | 3 1 | 2 3 | 32 | | -0.050390 | | 3 1 | 3 3 | 33 | | 0.040498 | | 7 5 | 1 2 | 97 | | -0.134013 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604387 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.286072 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.038620 Printed all double excitations greater than 0.196236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1527 % Double Excitation Contribution (+/-): 22.1375 % / 40.7099 % ||T1||/||T2|| : 0.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.598934 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.502946 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.188700 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.457529 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.297076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.121906 Printed all double excitations greater than 0.158553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3942 % Double Excitation Contribution (+/-): 4.7196 % / 46.8862 % ||T1||/||T2|| : 0.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.672656 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.150122 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.345867 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.207265 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.539001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.139132 Printed all double excitations greater than 0.143674 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= 0.381271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288623 7.853833 2 0.318568 8.668683 3 0.384056 10.450699 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= 0.384056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288495 7.850356 2 0.318437 8.665102 3 0.383959 10.448068 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.911755943115224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7123 % Double Excitation Contribution (+/-): 8.8836 % / 87.4041 % ||T1||/||T2|| : 0.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.117414 | | 3 1 | 2 3 | 32 | | -0.050565 | | 3 1 | 3 3 | 33 | | 0.040738 | | 7 5 | 1 2 | 97 | | -0.131640 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604280 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.285278 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.038535 Printed all double excitations greater than 0.196253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1194 % Double Excitation Contribution (+/-): 21.3328 % / 39.5478 % ||T1||/||T2|| : 0.8016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.614527 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.495933 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.191054 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.449019 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.288490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.125091 Printed all double excitations greater than 0.156052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8265 % Double Excitation Contribution (+/-): 5.4846 % / 36.6889 % ||T1||/||T2|| : 1.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.738286 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.144285 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.311102 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.224523 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.466289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.152087 Printed all double excitations greater than 0.129882 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= 0.318437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291420 7.929933 2 0.321439 8.746791 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= 0.321439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291290 7.926394 2 0.321305 8.743167 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= 0.321305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291295 7.926551 2 0.321309 8.743271 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.974406068960604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7006 % Double Excitation Contribution (+/-): 8.8476 % / 87.4517 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.118792 | | 3 1 | 2 3 | 32 | | -0.050717 | | 3 1 | 3 3 | 33 | | 0.040943 | | 7 5 | 1 2 | 97 | | -0.129702 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604208 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284688 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.038474 Printed all double excitations greater than 0.196265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8555 % Double Excitation Contribution (+/-): 20.6186 % / 38.5259 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.627974 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.489572 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192852 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.441332 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.281061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.127837 Printed all double excitations greater than 0.153811 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292583 7.961591 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292529 7.960110 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.003186692412314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6943 % Double Excitation Contribution (+/-): 8.8406 % / 87.4651 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.119447 | | 3 1 | 2 3 | 32 | | -0.050784 | | 3 1 | 3 3 | 33 | | 0.041049 | | 7 5 | 1 2 | 97 | | -0.128734 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604222 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284574 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.038441 Printed all double excitations greater than 0.196271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088571323 8.4044300924 2 0.3681398706 10.0175954607 3 0.3805206857 10.3544945771 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.986858242239265 @@ 4 2 -108.927575503958309 @@ 4 3 -108.915194688865228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011152 | | 2 3 | 11 1 | 50 | | 0.003575 | | 3 2 | 5 1 | 29 | | -0.011152 | | 3 2 | 11 1 | 35 | | -0.003575 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488808 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488808 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488808 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.003320 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2880 % Double Excitation Contribution : 99.7120 % ||T1||/||T2|| : 0.0537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.031876 | | 2 3 | 2 1 | 41 | | 0.013550 | | 3 2 | 1 1 | 25 | | 0.031876 | | 3 2 | 2 1 | 26 | | 0.013550 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.260746 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219118 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.622922 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219118 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.622922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.010733 Printed all double excitations greater than 0.199712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7869 % Double Excitation Contribution : 97.2131 % ||T1||/||T2|| : 0.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.106489 | | 2 3 | 2 1 | 41 | | -0.038643 | | 3 2 | 1 1 | 25 | | -0.106489 | | 3 2 | 2 1 | 26 | | -0.038643 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.223723 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.638370 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.638370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.033388 Printed all double excitations greater than 0.197193 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= 0.380521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311453 8.475062 2 0.371669 10.113623 3 0.383197 10.427330 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= 0.383197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311370 8.472816 2 0.371559 10.110622 3 0.383113 10.425026 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.912602714356765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011168 | | 2 3 | 11 1 | 50 | | 0.003577 | | 3 2 | 5 1 | 29 | | -0.011168 | | 3 2 | 11 1 | 35 | | -0.003577 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488776 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488776 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488776 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003325 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3008 % Double Excitation Contribution : 99.6992 % ||T1||/||T2|| : 0.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.032835 | | 2 3 | 2 1 | 41 | | 0.013652 | | 3 2 | 1 1 | 25 | | 0.032835 | | 3 2 | 2 1 | 26 | | 0.013652 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.250674 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223079 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623601 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223079 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010969 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9306 % Double Excitation Contribution : 97.0694 % ||T1||/||T2|| : 0.1738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.109441 | | 2 3 | 2 1 | 41 | | -0.039258 | | 3 2 | 1 1 | 25 | | -0.109441 | | 3 2 | 2 1 | 26 | | -0.039258 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.220983 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.637283 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.637283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.034238 Printed all double excitations greater than 0.197048 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= 0.371559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311727 8.482520 2 0.372037 10.123637 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= 0.372037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311712 8.482121 2 0.372017 10.123106 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.923698072482438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011166 | | 2 3 | 11 1 | 50 | | 0.003577 | | 3 2 | 5 1 | 29 | | -0.011166 | | 3 2 | 11 1 | 35 | | -0.003577 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488772 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488772 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488772 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003324 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3041 % Double Excitation Contribution : 99.6959 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.033061 | | 2 3 | 2 1 | 41 | | 0.013689 | | 3 2 | 1 1 | 25 | | 0.033061 | | 3 2 | 2 1 | 26 | | 0.013689 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.249748 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223146 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623752 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223146 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.011030 Printed all double excitations greater than 0.199696 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313514 8.531158 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313461 8.529716 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.982254085583989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution : 99.9723 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011180 | | 2 3 | 11 1 | 50 | | 0.003579 | | 3 2 | 5 1 | 29 | | -0.011180 | | 3 2 | 11 1 | 35 | | -0.003579 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488749 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488749 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488749 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.003328 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.478934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413946217 6.5686817978 2 0.2932612462 7.9800444440 3 0.3916220187 10.6565772149 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.054320752796755 @@ 4 2 -109.002454128325567 @@ 4 3 -108.904093355851771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2883 % Double Excitation Contribution (+/-): 0.0667 % / 99.6450 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.033158 | | 2 3 | 5 1 | 44 | | 0.010992 | | 3 2 | 1 1 | 25 | | -0.033158 | | 3 2 | 5 1 | 29 | | 0.010992 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483335 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485634 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483335 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010739 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8973 % Double Excitation Contribution (+/-): 0.2005 % / 98.9021 % ||T1||/||T2|| : 0.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062141 | | 3 2 | 1 1 | 25 | | -0.062141 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.465863 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.495161 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.465863 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.495161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.018946 Printed all double excitations greater than 0.199101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6976 % Double Excitation Contribution (+/-): 6.3778 % / 88.9246 % ||T1||/||T2|| : 0.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.135650 | | 2 3 | 2 1 | 41 | | -0.055823 | | 3 2 | 1 1 | 25 | | 0.135650 | | 3 2 | 2 1 | 26 | | 0.055823 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.553637 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394580 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.304078 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394580 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.304078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.043348 Printed all double excitations greater than 0.195246 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= 0.391622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244391 6.650211 2 0.296735 8.074561 3 0.395403 10.759455 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= 0.395403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244264 6.646775 2 0.296590 8.070621 3 0.395245 10.755158 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= 0.395245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244270 6.646918 2 0.296596 8.070786 3 0.395251 10.755320 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.900464619299470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2882 % Double Excitation Contribution (+/-): 0.0666 % / 99.6452 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.033134 | | 2 3 | 5 1 | 44 | | 0.011003 | | 3 2 | 1 1 | 25 | | -0.033134 | | 3 2 | 5 1 | 29 | | 0.011003 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483430 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485477 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483430 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010736 Printed all double excitations greater than 0.199712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9062 % Double Excitation Contribution (+/-): 0.1964 % / 98.8974 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062424 | | 3 2 | 1 1 | 25 | | -0.062424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.467507 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.494036 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467507 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.494036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.019039 Printed all double excitations greater than 0.199092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1554 % Double Excitation Contribution (+/-): 6.5020 % / 88.3427 % ||T1||/||T2|| : 0.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.142811 | | 2 3 | 2 1 | 41 | | -0.057418 | | 3 2 | 1 1 | 25 | | 0.142811 | | 3 2 | 2 1 | 26 | | 0.057418 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.537828 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.395368 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.312025 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.395368 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.312025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.045411 Printed all double excitations greater than 0.194776 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= 0.296596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247442 6.733240 2 0.300236 8.169841 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= 0.300236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247328 6.730149 2 0.300107 8.166319 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= 0.300107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247332 6.730259 2 0.300111 8.166443 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.995604111705788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2889 % Double Excitation Contribution (+/-): 0.0665 % / 99.6446 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.033165 | | 2 3 | 5 1 | 44 | | 0.011023 | | 3 2 | 1 1 | 25 | | -0.033165 | | 3 2 | 5 1 | 29 | | 0.011023 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483635 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485212 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483635 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.010750 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9164 % Double Excitation Contribution (+/-): 0.1923 % / 98.8913 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062749 | | 3 2 | 1 1 | 25 | | -0.062749 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469192 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.492842 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469192 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.492842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.019146 Printed all double excitations greater than 0.199081 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248946 6.774155 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248897 6.772831 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.046818394248874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2890 % Double Excitation Contribution (+/-): 0.0665 % / 99.6444 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.033169 | | 2 3 | 5 1 | 44 | | 0.011032 | | 3 2 | 1 1 | 25 | | -0.033169 | | 3 2 | 5 1 | 29 | | 0.011032 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483671 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485150 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483671 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.010753 Printed all double excitations greater than 0.199711 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.546446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655026762 4.5035569096 2 0.2289080249 6.2289042129 3 0.4800961002 13.0640794399 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.130212698325991 @@ 5 2 -109.066807349665282 @@ 5 3 -108.815619274329606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9745 % Double Excitation Contribution : 4.0255 % ||T1||/||T2|| : 4.8828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.688775 | | 7 3 | 1 1 | 101 | | -0.688775 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047038 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067470 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.047038 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4625 % Double Excitation Contribution : 3.5375 % ||T1||/||T2|| : 5.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.305437 | | 5 1 | 2 3 | 58 | | 0.251218 | | 6 2 | 1 1 | 85 | | 0.628911 | | 7 3 | 1 1 | 101 | | 0.628911 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059910 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5085 % Double Excitation Contribution : 7.4915 % ||T1||/||T2|| : 3.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.885616 | | 6 2 | 1 1 | 85 | | 0.192454 | | 7 3 | 1 1 | 101 | | 0.192454 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081229 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077871 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077871 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066031 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054741 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= 0.480096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168659 4.589440 2 0.238197 6.481682 3 0.483336 13.152248 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= 0.483336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168514 4.585511 2 0.237778 6.470258 3 0.483184 13.148107 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= 0.483184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168521 4.585690 2 0.237795 6.470743 3 0.483190 13.148282 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.812524895741518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9430 % Double Excitation Contribution : 4.0570 % ||T1||/||T2|| : 4.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.688558 | | 7 3 | 1 1 | 101 | | -0.688558 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046850 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067234 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046850 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4061 % Double Excitation Contribution : 3.5939 % ||T1||/||T2|| : 5.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.321453 | | 5 1 | 2 3 | 58 | | 0.258519 | | 6 2 | 1 1 | 85 | | 0.623144 | | 7 3 | 1 1 | 101 | | 0.623144 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059729 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5513 % Double Excitation Contribution : 7.4487 % ||T1||/||T2|| : 3.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.881890 | | 6 2 | 1 1 | 85 | | 0.199682 | | 7 3 | 1 1 | 101 | | 0.199682 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.080918 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077822 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077822 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066017 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054585 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= 0.237795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177818 4.838677 2 0.262371 7.139474 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= 0.262371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177023 4.817042 2 0.260429 7.086639 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= 0.260429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177084 4.818697 2 0.260587 7.090922 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= 0.260587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177079 4.818563 2 0.260575 7.090617 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.035139976924143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8554 % Double Excitation Contribution : 4.1446 % ||T1||/||T2|| : 4.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.687946 | | 7 3 | 1 1 | 101 | | -0.687946 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046244 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066483 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046244 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2324 % Double Excitation Contribution : 3.7676 % ||T1||/||T2|| : 5.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.366057 | | 5 1 | 2 3 | 58 | | 0.277902 | | 6 2 | 1 1 | 85 | | 0.605610 | | 7 3 | 1 1 | 101 | | 0.605610 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058893 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038821 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179678 4.889274 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179604 4.887280 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.116111133087401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8293 % Double Excitation Contribution : 4.1707 % ||T1||/||T2|| : 4.7934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.687757 | | 7 3 | 1 1 | 101 | | -0.687757 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046026 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066220 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046026 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040844 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.353679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0658199281 1.7910513534 2 0.1148637241 3.1256009293 3 0.3461684555 9.4197228443 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.229895446371998 @@ 5 2 -109.180851650376042 @@ 5 3 -108.949546919001932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3328 % Double Excitation Contribution (+/-): 0.1618 % / 0.5055 % ||T1||/||T2|| : 12.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692955 | | 7 3 | 1 1 | 101 | | 0.692955 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003838 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006133 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005498 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005082 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003838 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005082 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006133 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005498 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003301 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004613 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003301 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004613 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003489 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004802 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003596 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006974 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004802 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003706 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014620 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004024 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004482 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003400 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004777 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003596 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006974 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004802 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004802 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003706 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004482 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014620 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004024 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003400 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004777 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003489 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3103 % Double Excitation Contribution (+/-): 0.1092 % / 0.5805 % ||T1||/||T2|| : 11.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.697024 | | 7 3 | 1 1 | 101 | | 0.697024 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003714 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003512 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006138 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005123 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004863 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004743 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003512 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004743 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006138 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005123 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004863 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003714 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004010 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008965 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010365 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006665 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003853 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003944 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004275 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009843 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006713 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003968 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004750 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004677 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009498 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003944 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004275 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003968 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004750 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004677 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005422 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008965 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004063 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010365 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003694 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006665 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003853 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009498 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004010 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009843 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006713 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003884 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011284 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004192 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006577 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003544 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004265 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003637 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004107 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014403 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003876 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005085 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004973 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003373 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004377 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004864 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011220 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003884 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011284 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004192 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006577 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003544 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004265 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003637 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004973 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005085 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003373 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004107 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014403 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003876 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004377 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004864 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011220 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007882 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005422 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007882 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004063 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003694 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.2236 % / 1.2038 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.863772 | | 5 1 | 2 3 | 58 | | -0.453723 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033806 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 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= 0.346168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065884 1.792794 2 0.115057 3.130856 3 0.346260 9.422205 Converged root to diff. -0.000091 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.949455702850059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3328 % Double Excitation Contribution (+/-): 0.1618 % / 0.5055 % ||T1||/||T2|| : 12.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692952 | | 7 3 | 1 1 | 101 | | 0.692952 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003839 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006132 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005499 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005083 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003839 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005083 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006132 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005499 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003303 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004615 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003883 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003303 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004615 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003883 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003490 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004803 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003597 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006975 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004803 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003707 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014622 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004025 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004483 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003399 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004778 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003597 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006975 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004803 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004803 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003707 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004483 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014622 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004025 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003399 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004778 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003490 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3101 % Double Excitation Contribution (+/-): 0.1091 % / 0.5807 % ||T1||/||T2|| : 11.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.697016 | | 7 3 | 1 1 | 101 | | 0.697016 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003715 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003516 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006141 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005126 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004865 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004746 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003516 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004746 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006141 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005126 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004865 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003715 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004007 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008992 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010387 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006682 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003861 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003937 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004270 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006712 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004748 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004675 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009492 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003937 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004270 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004748 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004675 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005417 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008992 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004062 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010387 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003690 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006682 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003861 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009492 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004007 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006712 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003885 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011283 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004193 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006578 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003543 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004264 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003636 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004096 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014398 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003875 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005087 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004976 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003375 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004369 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004860 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011219 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003885 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011283 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006578 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003543 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004264 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003636 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004976 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005087 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003375 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004096 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014398 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004369 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004860 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011219 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007878 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005417 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007878 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004062 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003690 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5731 % Double Excitation Contribution (+/-): 0.2234 % / 1.2034 % ||T1||/||T2|| : 8.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.863753 | | 5 1 | 2 3 | 58 | | -0.453755 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033801 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023890 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= 0.115057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067827 1.845657 2 0.120194 3.270652 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= 0.120194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067793 1.844740 2 0.120099 3.268067 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.175616135020121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.1609 % / 0.5007 % ||T1||/||T2|| : 12.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692663 | | 7 3 | 1 1 | 101 | | 0.692663 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004176 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003376 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003882 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006170 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005528 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004931 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005102 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003882 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005102 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006170 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005528 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004931 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004176 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003376 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004481 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008487 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003270 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004144 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004452 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003355 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010540 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003357 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004452 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003865 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003355 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003357 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003281 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003787 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003737 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003606 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008487 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006891 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003270 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004112 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004144 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010540 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004481 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006908 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005165 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011233 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005199 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004186 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006585 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011233 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006585 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004788 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004409 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003413 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003507 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003333 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006967 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004120 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003844 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004788 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014437 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003987 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005555 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004700 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011367 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006929 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006924 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003523 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003804 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003773 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011367 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006929 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003540 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011233 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006585 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011233 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005199 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004186 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006585 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004409 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003413 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003333 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006967 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004788 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004120 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003844 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004788 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011367 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006929 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005555 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006924 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003523 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003804 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003773 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006929 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014437 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003987 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004700 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011367 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003540 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003606 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006891 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004112 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006908 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005165 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003281 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003787 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3076 % Double Excitation Contribution (+/-): 0.1072 % / 0.5852 % ||T1||/||T2|| : 11.9760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.696760 | | 7 3 | 1 1 | 101 | | 0.696760 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003606 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006207 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005176 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004915 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004798 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003606 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004798 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006207 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005176 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004915 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003933 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009769 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010943 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007135 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004016 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003664 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004073 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009830 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006695 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003798 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004374 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003512 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004720 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004648 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009362 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003461 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003664 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004073 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003798 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003461 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004374 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004720 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004648 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005149 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009769 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003958 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010943 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003567 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007135 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004016 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009362 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003933 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009830 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006695 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003512 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003888 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011238 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005174 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004194 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006573 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003613 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003498 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003662 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006474 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004256 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003608 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004113 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003603 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003753 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014313 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003861 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005112 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005022 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003405 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004162 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003525 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004085 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004801 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003437 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011171 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006827 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003522 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003671 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003888 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011238 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005174 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004194 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006573 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003613 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003498 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003662 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006474 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004256 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003608 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004113 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003603 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003522 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005022 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004162 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005112 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003405 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003525 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003437 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006827 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003753 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014313 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003861 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004085 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004801 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011171 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003671 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005479 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005746 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003608 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007806 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005710 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005148 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006292 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004056 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005479 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005746 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003608 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005149 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007806 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003958 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003567 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005710 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005148 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006292 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003328 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068164 1.854837 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068162 1.854774 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.227553684468489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3393 % Double Excitation Contribution (+/-): 0.1608 % / 0.4999 % ||T1||/||T2|| : 12.2621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692612 | | 7 3 | 1 1 | 101 | | 0.692612 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004186 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003383 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003891 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006179 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005534 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004936 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005107 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003891 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005107 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006179 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005534 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004936 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004186 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003383 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004469 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008463 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003262 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004426 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003858 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003337 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010519 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003352 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004426 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003858 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003337 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003352 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003276 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003778 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003731 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003625 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008463 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006903 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003262 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004125 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010519 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004469 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006887 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005152 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011222 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005195 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004185 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006584 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011222 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006584 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004784 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004403 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003406 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003505 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003334 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006966 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004114 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003834 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004784 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014407 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003980 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005552 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004685 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011357 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006927 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006919 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003521 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003803 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003772 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011357 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006927 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003840 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003539 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011222 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006584 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011222 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005195 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004185 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006584 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004403 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003406 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003505 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003334 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006966 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004784 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004114 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003834 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004784 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011357 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006927 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005552 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006919 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003521 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003803 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003772 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006927 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014407 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003980 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004685 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003840 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003539 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003625 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006903 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004125 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006887 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005152 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003276 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003778 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003251 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.612413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808423106 4.9209695960 2 0.3731723343 10.1545357661 3 0.5459910062 14.8571710443 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.114873063885511 @@ 6 2 -108.922543040182717 @@ 6 3 -108.749724368337112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1178 % Double Excitation Contribution : 5.8822 % ||T1||/||T2|| : 4.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.961874 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.071670 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123164 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2873 % Double Excitation Contribution : 4.7127 % ||T1||/||T2|| : 4.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.892086 | | 5 2 | 2 1 | 50 | | -0.363197 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5065 % Double Excitation Contribution : 65.4935 % ||T1||/||T2|| : 0.7259 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 | | -0.549891 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234157 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597738 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.117484 Printed all double excitations greater than 0.161856 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= 0.545991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182823 4.974856 2 0.375552 10.219303 3 0.549488 14.952327 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= 0.549488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182725 4.972197 2 0.375434 10.216088 3 0.549312 14.947552 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= 0.549312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182730 4.972325 2 0.375440 10.216243 3 0.549322 14.947819 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.746393108394685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0901 % Double Excitation Contribution : 5.9099 % ||T1||/||T2|| : 3.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.961633 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072240 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123975 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3117 % Double Excitation Contribution : 4.6883 % ||T1||/||T2|| : 4.5089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.891447 | | 5 2 | 2 1 | 50 | | -0.364771 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.083643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1683 % Double Excitation Contribution : 64.8317 % ||T1||/||T2|| : 0.7365 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 | | -0.555002 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.230775 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593857 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.118606 Printed all double excitations greater than 0.161036 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= 0.375440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187026 5.089245 2 0.380682 10.358881 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= 0.380682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186913 5.086157 2 0.380543 10.355089 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= 0.380543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186916 5.086235 2 0.380546 10.355186 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.915169268292473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0446 % Double Excitation Contribution : 5.9554 % ||T1||/||T2|| : 3.9739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.961179 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073247 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125471 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193953 Printed all double excitations greater than 0.048807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3659 % Double Excitation Contribution : 4.6341 % ||T1||/||T2|| : 4.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.890050 | | 5 2 | 2 1 | 50 | | -0.368221 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.081523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043054 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190652 5.187898 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190591 5.186242 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.105124486951752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0277 % Double Excitation Contribution : 5.9723 % ||T1||/||T2|| : 3.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.960893 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073817 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126372 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048876 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.610157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413653189 3.8467460073 2 0.3337423195 9.0815904829 3 0.5361533988 14.5894761306 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.154350055588509 @@ 6 2 -108.961973055019783 @@ 6 3 -108.759561975701914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6610 % Double Excitation Contribution (+/-): 0.2311 % / 1.1079 % ||T1||/||T2|| : 8.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981816 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044507 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9241 % Double Excitation Contribution (+/-): 0.1447 % / 0.9312 % ||T1||/||T2|| : 9.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.887305 | | 5 2 | 2 1 | 50 | | -0.408403 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.031208 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8772 % Double Excitation Contribution (+/-): 11.9560 % / 70.1668 % ||T1||/||T2|| : 0.4666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.144656 | | 5 2 | 2 1 | 50 | | -0.089044 | | 6 1 | 1 2 | 17 | | -0.365898 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.556340 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.320890 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.084563 Printed all double excitations greater than 0.181243 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= 0.536153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143400 3.902117 2 0.336002 9.143090 3 0.540548 14.709069 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= 0.540548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143292 3.899186 2 0.335884 9.139866 3 0.540301 14.702349 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= 0.540301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143299 3.899351 2 0.335891 9.140048 3 0.540315 14.702711 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.755400686297108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.2296 % / 1.1117 % ||T1||/||T2|| : 8.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981661 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044731 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9309 % Double Excitation Contribution (+/-): 0.1439 % / 0.9252 % ||T1||/||T2|| : 9.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.886395 | | 5 2 | 2 1 | 50 | | -0.410142 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030850 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4878 % Double Excitation Contribution (+/-): 11.4746 % / 69.0376 % ||T1||/||T2|| : 0.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.146141 | | 5 2 | 2 1 | 50 | | -0.094755 | | 6 1 | 1 2 | 17 | | -0.384983 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.546350 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.314298 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.088290 Printed all double excitations greater than 0.179457 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= 0.335891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147817 4.022316 2 0.341004 9.279201 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= 0.341004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147727 4.019846 2 0.340901 9.276379 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= 0.340901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147728 4.019897 2 0.340903 9.276437 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.954812582926593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6570 % Double Excitation Contribution (+/-): 0.2256 % / 1.1174 % ||T1||/||T2|| : 8.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981328 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045124 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023615 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9461 % Double Excitation Contribution (+/-): 0.1421 % / 0.9118 % ||T1||/||T2|| : 9.6896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.884319 | | 5 2 | 2 1 | 50 | | -0.414047 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030042 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020532 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150990 4.108638 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150945 4.107412 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.144770755657134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6597 % Double Excitation Contribution (+/-): 0.2222 % / 1.1181 % ||T1||/||T2|| : 8.5798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981108 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045269 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023659 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023154 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.612413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808423106 4.9209695960 2 0.3731723343 10.1545357661 3 0.5459910062 14.8571710443 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.114873063885511 @@ 7 2 -108.922543040182688 @@ 7 3 -108.749724368337112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1178 % Double Excitation Contribution : 5.8822 % ||T1||/||T2|| : 4.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.961874 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123164 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.071670 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2873 % Double Excitation Contribution : 4.7127 % ||T1||/||T2|| : 4.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.892086 | | 5 3 | 2 1 | 58 | | -0.363197 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5065 % Double Excitation Contribution : 65.4935 % ||T1||/||T2|| : 0.7259 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 | | -0.549891 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597738 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234157 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.117484 Printed all double excitations greater than 0.161856 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= 0.545991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182823 4.974856 2 0.375552 10.219303 3 0.549488 14.952327 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= 0.549488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182725 4.972197 2 0.375434 10.216088 3 0.549312 14.947552 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= 0.549312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182730 4.972325 2 0.375440 10.216243 3 0.549322 14.947819 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.746393108394670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0901 % Double Excitation Contribution : 5.9099 % ||T1||/||T2|| : 3.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.961633 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123975 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072240 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3117 % Double Excitation Contribution : 4.6883 % ||T1||/||T2|| : 4.5089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.891447 | | 5 3 | 2 1 | 58 | | -0.364771 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.083643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1683 % Double Excitation Contribution : 64.8317 % ||T1||/||T2|| : 0.7365 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 | | -0.555002 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593857 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.230775 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.118606 Printed all double excitations greater than 0.161036 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= 0.375440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187026 5.089245 2 0.380682 10.358881 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= 0.380682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186913 5.086157 2 0.380543 10.355089 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= 0.380543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186916 5.086235 2 0.380546 10.355186 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.915169268292445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0446 % Double Excitation Contribution : 5.9554 % ||T1||/||T2|| : 3.9739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.961179 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125471 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073247 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193953 Printed all double excitations greater than 0.048807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3659 % Double Excitation Contribution : 4.6341 % ||T1||/||T2|| : 4.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.890050 | | 5 3 | 2 1 | 58 | | -0.368221 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.081523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043054 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190652 5.187898 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190591 5.186242 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.105124486951752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0277 % Double Excitation Contribution : 5.9723 % ||T1||/||T2|| : 3.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.960893 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126372 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073817 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048876 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.610157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413653189 3.8467460073 2 0.3337423195 9.0815904829 3 0.5361533988 14.5894761306 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.154350055588509 @@ 7 2 -108.961973055019754 @@ 7 3 -108.759561975701914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6610 % Double Excitation Contribution (+/-): 0.2311 % / 1.1079 % ||T1||/||T2|| : 8.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981816 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023370 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9241 % Double Excitation Contribution (+/-): 0.1447 % / 0.9312 % ||T1||/||T2|| : 9.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.887305 | | 5 3 | 2 1 | 58 | | -0.408403 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.031208 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8772 % Double Excitation Contribution (+/-): 11.9560 % / 70.1668 % ||T1||/||T2|| : 0.4666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.144656 | | 5 3 | 2 1 | 58 | | -0.089044 | | 7 1 | 1 2 | 17 | | -0.365898 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.556340 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.320890 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.084563 Printed all double excitations greater than 0.181243 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= 0.536153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143400 3.902117 2 0.336002 9.143090 3 0.540548 14.709069 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= 0.540548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143292 3.899186 2 0.335884 9.139866 3 0.540301 14.702349 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= 0.540301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143299 3.899351 2 0.335891 9.140048 3 0.540315 14.702711 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.755400686297108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.2296 % / 1.1117 % ||T1||/||T2|| : 8.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981661 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023463 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9309 % Double Excitation Contribution (+/-): 0.1439 % / 0.9252 % ||T1||/||T2|| : 9.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.886395 | | 5 3 | 2 1 | 58 | | -0.410142 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030850 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4878 % Double Excitation Contribution (+/-): 11.4746 % / 69.0376 % ||T1||/||T2|| : 0.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.146141 | | 5 3 | 2 1 | 58 | | -0.094755 | | 7 1 | 1 2 | 17 | | -0.384983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.546350 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.314298 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.088290 Printed all double excitations greater than 0.179457 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= 0.335891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147817 4.022316 2 0.341004 9.279201 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= 0.341004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147727 4.019846 2 0.340901 9.276379 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= 0.340901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147728 4.019897 2 0.340903 9.276437 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.954812582926550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6570 % Double Excitation Contribution (+/-): 0.2256 % / 1.1174 % ||T1||/||T2|| : 8.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981328 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023615 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024353 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9461 % Double Excitation Contribution (+/-): 0.1421 % / 0.9118 % ||T1||/||T2|| : 9.6896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.884319 | | 5 3 | 2 1 | 58 | | -0.414047 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030042 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020532 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150990 4.108638 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150945 4.107412 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.144770755657149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6597 % Double Excitation Contribution (+/-): 0.2222 % / 1.1181 % ||T1||/||T2|| : 8.5798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981108 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023659 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025099 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023154 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.706775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347158179 3.6658038813 2 0.1561325902 4.2485839002 3 0.6665087522 18.1366257353 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.160999556567390 @@ 8 2 -109.139582784294120 @@ 8 3 -108.629206622320297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4957 % Double Excitation Contribution : 2.5043 % ||T1||/||T2|| : 6.2395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.693507 | | 7 2 | 1 1 | 25 | | -0.693507 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007932 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007932 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009694 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008738 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008078 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009694 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008738 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008078 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011015 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007273 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009634 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007251 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011278 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006944 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020522 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010031 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010075 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010989 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016074 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016168 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011115 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010989 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008090 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011278 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006944 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016074 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016168 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011115 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010989 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020522 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010031 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010075 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010989 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008090 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009634 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007251 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011015 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007273 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007670 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021749 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012796 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021749 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012796 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006646 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007547 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012669 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008503 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008503 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008005 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008005 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006807 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006807 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022356 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022356 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013682 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013682 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007086 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007282 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007670 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021749 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012796 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021749 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012796 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008503 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006646 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007547 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012669 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008503 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022356 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006807 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008005 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008005 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006807 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013682 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013682 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022356 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007086 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007282 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011278 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006944 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010989 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013427 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008775 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014807 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007692 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012389 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010300 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008090 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006473 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007044 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012137 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010989 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007563 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006578 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011278 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006944 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012137 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010989 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012389 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010300 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010989 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008090 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006473 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007044 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014807 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007563 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013427 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008775 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007692 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.006330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689435 | | 7 2 | 1 1 | 25 | | 0.689435 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047523 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068104 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047523 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5579 % Double Excitation Contribution : 21.4421 % ||T1||/||T2|| : 1.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.619808 | | 7 2 | 2 1 | 26 | | 0.619817 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125119 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118877 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118878 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125117 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099408 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099409 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.174533 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.108701 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.108700 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.174531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.177266 Printed all double excitations greater than 0.092611 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= 0.666509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137507 3.741758 2 0.158764 4.320198 3 0.667991 18.176967 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= 0.667991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137410 3.739119 2 0.158673 4.317711 3 0.667942 18.175626 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.627773384500244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4717 % Double Excitation Contribution : 2.5283 % ||T1||/||T2|| : 6.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.693335 | | 7 2 | 1 1 | 25 | | -0.693335 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007994 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007994 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006423 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009754 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008784 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008131 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006423 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009754 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008784 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008131 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011096 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007303 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009689 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007277 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011283 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006946 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021154 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010484 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010409 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010969 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016581 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016571 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011412 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010969 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012330 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008091 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011283 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006946 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016581 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016571 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011412 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010969 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021154 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010484 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010409 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010969 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012330 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008091 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009689 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007277 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011096 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007303 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007675 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021755 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012802 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021755 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012802 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006648 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007513 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012680 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008512 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008512 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008046 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008046 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006845 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006845 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022360 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022360 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013688 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013688 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007096 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007287 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007675 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021755 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012802 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021755 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012802 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008512 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006648 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007513 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012680 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008512 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022360 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006845 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008046 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008046 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006845 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013688 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013688 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022360 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007096 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007287 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011283 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006946 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006469 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010969 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013443 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008770 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014850 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007699 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012116 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010119 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012330 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008091 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006450 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007025 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012556 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010969 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007557 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006589 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011283 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006946 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012556 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010969 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012116 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010119 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012330 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006469 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010969 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008091 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006450 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007025 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014850 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007557 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013443 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008770 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007699 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.006360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0466 % Double Excitation Contribution : 3.9534 % ||T1||/||T2|| : 4.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689260 | | 7 2 | 1 1 | 25 | | 0.689260 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047396 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.067946 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047396 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.067946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7675 % Double Excitation Contribution : 21.2325 % ||T1||/||T2|| : 1.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.620553 | | 7 2 | 2 1 | 26 | | 0.620558 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125023 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118528 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118528 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125023 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097985 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097986 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.173676 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107909 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107908 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.173675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.177502 Printed all double excitations greater than 0.092158 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= 0.158673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159797 4.348289 2 0.180214 4.903880 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= 0.180214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159152 4.330756 2 0.179584 4.886735 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= 0.179584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159171 4.331250 2 0.179602 4.887220 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.116113345525989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2593 % Double Excitation Contribution : 2.7407 % ||T1||/||T2|| : 5.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.691839 | | 7 2 | 1 1 | 25 | | -0.691839 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008492 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008492 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006641 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010266 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009189 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008563 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006641 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010266 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009189 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008563 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011728 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007536 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010068 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007458 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011289 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025999 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013821 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012955 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010832 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020343 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019514 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013642 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010832 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008081 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011289 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020343 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019514 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013642 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010832 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025999 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013821 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012955 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010832 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008081 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010068 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007458 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011728 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007536 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007713 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021746 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021746 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006629 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007225 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012745 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008545 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008545 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008308 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008308 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007104 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007104 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022340 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022340 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007135 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007325 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007713 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021746 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021746 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008545 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006629 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007225 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012745 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008545 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022340 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007104 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008308 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008308 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007104 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022340 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007135 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007325 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011289 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010077 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009966 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010832 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013440 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008699 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015100 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007748 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008777 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009877 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008591 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008081 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006839 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015660 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006627 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010832 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007494 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006626 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011289 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015660 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006627 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010832 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009877 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008591 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010077 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009966 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010832 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008081 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006839 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015100 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008777 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007494 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013440 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008699 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007748 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.006622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8296 % Double Excitation Contribution : 4.1704 % ||T1||/||T2|| : 4.7936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.687760 | | 7 2 | 1 1 | 25 | | 0.687760 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046039 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.066231 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046039 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.066231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040843 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159782 4.347900 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159765 4.347431 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.135950208999091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2535 % Double Excitation Contribution : 2.7465 % ||T1||/||T2|| : 5.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.691798 | | 7 2 | 1 1 | 25 | | -0.691798 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008508 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008508 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006646 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010281 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009201 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008574 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006646 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010281 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009201 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008574 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011737 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007541 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010073 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007461 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011288 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026110 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013911 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013024 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010828 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020433 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019593 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013702 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010828 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012325 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008080 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011288 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020433 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019593 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013702 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010828 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026110 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013911 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013024 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010828 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012325 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008080 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010073 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007461 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011737 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007541 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007714 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021743 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021743 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007221 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012746 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008546 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008546 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008312 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008312 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007109 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007109 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022338 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022338 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007138 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007324 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007714 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021743 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021743 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008546 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007221 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012746 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008546 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022338 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007109 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008312 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008312 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007109 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022338 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007138 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007324 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011288 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010210 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010063 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010828 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013434 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008696 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015099 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007749 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008775 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009819 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008549 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012325 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008080 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006834 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015746 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006701 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010828 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011288 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015746 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006701 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010828 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009819 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008549 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012325 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010210 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010063 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010828 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008080 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006834 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015099 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008775 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013434 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008696 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.006629 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.707466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1022315301 2.7818614445 2 0.1315209816 3.5788679622 3 0.6147578866 16.7284130492 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.193483844395715 @@ 8 2 -109.164194392907973 @@ 8 3 -108.680957487883958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3191 % Double Excitation Contribution (+/-): 0.1139 % / 0.5670 % ||T1||/||T2|| : 12.0774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.697621 | | 7 2 | 1 1 | 25 | | 0.697621 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004595 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004595 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003618 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005972 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004994 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004736 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003618 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005972 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004994 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004736 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005667 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003877 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004505 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004381 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012096 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006856 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006316 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006073 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012096 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004308 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006856 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003964 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006316 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004505 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004381 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005667 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003877 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003872 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011347 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006577 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005177 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004182 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003637 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006455 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004161 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004258 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003672 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003565 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004949 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014500 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003883 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005012 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004839 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004086 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003455 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003519 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.005040 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004957 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005193 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003441 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011288 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006842 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003655 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003496 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003872 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005177 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004182 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011347 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006577 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004161 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003637 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006455 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004258 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003672 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003565 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011288 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004839 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005012 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003455 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004086 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003441 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003519 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006842 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004949 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014500 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003883 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.005040 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004957 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005193 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003655 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003496 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005512 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005776 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005743 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003963 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007229 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003958 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004319 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004626 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004738 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006334 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004066 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003306 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003570 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005654 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003422 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003406 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005512 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005776 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005654 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003422 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004626 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004738 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006334 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006073 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004308 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003964 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005743 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004066 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003306 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003570 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007229 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004319 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003963 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003958 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8331 % Double Excitation Contribution (+/-): 0.1323 % / 1.0346 % ||T1||/||T2|| : 9.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.697684 | | 7 2 | 1 1 | 25 | | 0.697684 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025171 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034768 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025171 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6719 % Double Excitation Contribution (+/-): 0.7825 % / 96.5456 % ||T1||/||T2|| : 0.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.043985 | | 6 3 | 2 1 | 42 | | -0.049941 | | 7 2 | 2 1 | 26 | | -0.049941 | | 8 1 | 1 3 | 17 | | -0.128484 | | 8 1 | 2 3 | 18 | | 0.045837 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673495 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.032692 Printed all double excitations greater than 0.197310 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= 0.614758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106369 2.894445 2 0.135933 3.698921 3 0.619716 16.863339 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= 0.619716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106172 2.889081 2 0.135720 3.693128 3 0.619463 16.856438 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= 0.619463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106182 2.889353 2 0.135731 3.693415 3 0.619475 16.856781 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.676240061705613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3162 % Double Excitation Contribution (+/-): 0.1124 % / 0.5714 % ||T1||/||T2|| : 12.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.697439 | | 7 2 | 1 1 | 25 | | 0.697439 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003351 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004642 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003351 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004642 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003646 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006023 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005033 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004776 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003646 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006023 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005033 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004776 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005688 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003886 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004846 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004642 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003476 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012370 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007080 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006480 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005871 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012370 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007080 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003885 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006480 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004846 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004642 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003476 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005688 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003886 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003876 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011332 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006578 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005179 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004186 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003609 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003664 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006462 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004154 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004263 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003666 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003575 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004688 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014480 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003884 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005034 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004882 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004109 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003317 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003475 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003521 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004837 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004931 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005187 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003442 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011272 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006841 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003660 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003500 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003876 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005179 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004186 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011332 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006578 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004154 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003609 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003664 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006462 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004263 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003666 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003575 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011272 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004882 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005034 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003317 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003475 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004109 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003442 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003521 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006841 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004688 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014480 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003884 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004837 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004931 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005187 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003660 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003500 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005509 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005774 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003610 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005734 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003958 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007215 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003962 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004302 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004415 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004597 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006330 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004065 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003549 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005272 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003689 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003857 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003402 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005509 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005774 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003610 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005272 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003689 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004415 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004597 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006330 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005871 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003885 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005734 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004065 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003549 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007215 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004302 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003857 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003958 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003962 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8340 % Double Excitation Contribution (+/-): 0.1309 % / 1.0351 % ||T1||/||T2|| : 9.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.697526 | | 7 2 | 1 1 | 25 | | 0.697526 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024869 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034524 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024869 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7780 % Double Excitation Contribution (+/-): 0.7769 % / 96.4451 % ||T1||/||T2|| : 0.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.045082 | | 6 3 | 2 1 | 42 | | -0.052377 | | 7 2 | 2 1 | 26 | | -0.052377 | | 8 1 | 1 3 | 17 | | -0.130143 | | 8 1 | 2 3 | 18 | | 0.046040 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672877 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.033335 Printed all double excitations greater than 0.197202 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= 0.135731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119797 3.259829 2 0.150646 4.099283 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= 0.150646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119503 3.251844 2 0.150313 4.090236 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= 0.150313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119509 3.252018 2 0.150320 4.090426 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.145394981779376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3079 % Double Excitation Contribution (+/-): 0.1074 % / 0.5846 % ||T1||/||T2|| : 11.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696793 | | 7 2 | 1 1 | 25 | | 0.696793 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003594 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004789 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003594 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004789 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003754 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006198 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005167 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004908 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003754 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006198 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005167 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004908 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005724 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005897 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005447 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004043 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013159 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007747 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006975 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005177 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013159 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003969 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007747 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003585 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006975 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005897 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005447 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004043 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005724 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011244 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006574 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005175 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004194 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003615 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003503 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004115 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004259 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003613 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003602 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003795 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014329 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003865 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005108 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005015 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003401 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003525 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004119 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004811 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005150 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011178 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003506 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005175 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004194 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011244 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006574 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004115 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003615 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003503 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004259 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003613 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003602 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011178 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005015 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005108 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003401 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003525 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003795 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014329 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003865 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004119 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004811 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005150 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003506 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005481 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005748 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004335 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004030 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003909 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007117 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003968 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004226 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003694 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004096 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004057 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003466 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004039 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004511 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003802 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003364 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005481 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005748 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004039 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004511 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003694 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004096 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005177 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004335 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003969 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004030 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003585 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004057 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003466 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007117 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004226 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003802 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003909 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003968 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.003328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8434 % Double Excitation Contribution (+/-): 0.1261 % / 1.0306 % ||T1||/||T2|| : 9.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.696980 | | 7 2 | 1 1 | 25 | | 0.696980 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023641 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.033470 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023641 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.033470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021509 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120111 3.268389 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120100 3.268085 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.175615448376234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3076 % Double Excitation Contribution (+/-): 0.1073 % / 0.5851 % ||T1||/||T2|| : 11.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696765 | | 7 2 | 1 1 | 25 | | 0.696765 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003605 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004797 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003605 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004797 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003759 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006206 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005175 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004914 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003759 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006206 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005175 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004914 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005937 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005483 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004067 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013187 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007776 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006996 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005150 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013187 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003960 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007776 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003569 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006996 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005937 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005483 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004067 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011239 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006573 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005174 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004195 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003613 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003499 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004113 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004257 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003609 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003604 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003758 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014318 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003862 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005112 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005021 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003405 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003526 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004090 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004804 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005148 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011173 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003505 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005174 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004195 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011239 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006573 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004113 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003613 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003499 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004257 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003609 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003604 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011173 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005021 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005112 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003405 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003526 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003758 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014318 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003862 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004090 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004804 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005148 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003505 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005479 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005746 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003608 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004381 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004063 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003903 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007108 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003967 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004222 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003666 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004075 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004056 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003461 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003990 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004545 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003799 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003360 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005479 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005746 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003608 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003990 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004545 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003666 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004075 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005150 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004381 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003960 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004063 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003569 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004056 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003461 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007108 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004222 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003799 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003903 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003967 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003328 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6816630468 Total MP2 energy: -109.3307467876 Total CC2 energy: -109.3708741524 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5415402 | 14.73606 | 118854.328 | 92.34 | | ^1Ag | 2 | 0.6362823 | 17.31412 | 139647.818 | 86.17 | | ^1Ag | 3 | 0.6397440 | 17.40832 | 140407.584 | 91.04 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5204509 | 14.16219 | 114225.757 | 97.19 | | ^3Ag | 2 | 0.5934110 | 16.14753 | 130238.653 | 96.26 | | ^3Ag | 3 | 0.6328210 | 17.21993 | 138888.147 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 | | ^1B3u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 | | ^1B3u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 | | ^3B3u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 | | ^3B3u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 | | ^1B2u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 | | ^1B2u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 | | ^3B2u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 | | ^3B2u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6397437 | 17.40831 | 140407.500 | 87.40 | | ^1B1g | 2 | 0.6467047 | 17.59773 | 141935.276 | 88.54 | | ^1B1g | 3 | 0.9165596 | 24.94086 | 201161.589 | 20.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6385008 | 17.37449 | 140134.718 | 96.96 | | ^3B1g | 2 | 0.6463041 | 17.58683 | 141847.344 | 96.39 | | ^3B1g | 3 | 0.9178241 | 24.97526 | 201439.107 | 50.82 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2693215 | 7.32861 | 59109.227 | 96.91 | | ^1B1u | 2 | 0.3639390 | 9.90328 | 79875.368 | 96.04 | | ^1B1u | 3 | 0.5160275 | 14.04182 | 113254.939 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1548534 | 4.21378 | 33986.403 | 99.31 | | ^3B1u | 2 | 0.2000239 | 5.44293 | 43900.163 | 99.27 | | ^3B1u | 3 | 0.3921612 | 10.67125 | 86069.424 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 | | ^1B2g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 | | ^1B2g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 | | ^3B2g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 | | ^3B2g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 | | ^1B3g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 | | ^1B3g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 | | ^3B3g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 | | ^3B3g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2407832 | 6.55204 | 52845.800 | 97.42 | | ^1Au | 2 | 0.2693215 | 7.32861 | 59109.243 | 96.91 | | ^1Au | 3 | 0.7537698 | 20.51112 | 165433.341 | 93.63 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2000224 | 5.44289 | 43899.852 | 99.27 | | ^3Au | 2 | 0.2381538 | 6.48049 | 52268.715 | 99.04 | | ^3Au | 3 | 0.7504282 | 20.42019 | 164699.942 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8293339838 2 ^1Ag -108.7345918684 3 ^1Ag -108.7311301233 1 ^3Ag -108.8504233021 2 ^3Ag -108.7774631796 3 ^3Ag -108.7380531868 1 ^1B3u -108.9187980985 2 ^1B3u -108.7986916341 3 ^1B3u -108.7436669299 1 ^3B3u -108.9822423174 2 ^3B3u -108.8161168075 3 ^3B3u -108.7523561740 1 ^1B2u -108.9187980985 2 ^1B2u -108.7986916341 3 ^1B2u -108.7436669299 1 ^3B2u -108.9822423174 2 ^3B2u -108.8161168075 3 ^3B2u -108.7523561740 1 ^1B1g -108.7311305023 2 ^1B1g -108.7241694453 3 ^1B1g -108.4543145042 1 ^3B1g -108.7323733894 2 ^3B1g -108.7245700911 3 ^3B1g -108.4530500404 1 ^1B1u -109.1015526970 2 ^1B1u -109.0069351927 3 ^1B1u -108.8548466767 1 ^3B1u -109.2160207057 2 ^3B1u -109.1708502883 3 ^3B1u -108.9787129983 1 ^1B2g -109.1361809363 2 ^1B2g -108.9034256553 3 ^1B2g -108.7175220556 1 ^3B2g -109.1706102365 2 ^3B2g -108.9469993744 3 ^3B2g -108.7252672297 1 ^1B3g -109.1361809363 2 ^1B3g -108.9034256553 3 ^1B3g -108.7175220556 1 ^3B3g -109.1706102365 2 ^3B3g -108.9469993744 3 ^3B3g -108.7252672297 1 ^1Au -109.1300909681 2 ^1Au -109.1015526229 3 ^1Au -108.6171043820 1 ^3Au -109.1708517069 2 ^3Au -109.1327203637 3 ^3Au -108.6204459921 Total SCF energy: -108.6816630468 Total RSTAR energy: -109.3708741524 Total CCSD energy: -109.2435167370 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3234661 | 8.80196 | 70992.612 | 1.36 | | ^1Ag | 2 | 0.4567154 | 12.42786 | 100237.452 | 15.13 | | ^1Ag | 3 | 0.4626759 | 12.59005 | 101545.624 | 0.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5112162 | 13.91090 | 112198.997 | 24.17 | | ^3Ag | 2 | 0.5283418 | 14.37691 | 115957.620 | 98.29 | | ^3Ag | 3 | 0.5691048 | 15.48613 | 124904.058 | 65.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 | | ^1B3u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 | | ^1B3u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 | | ^3B3u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 | | ^3B3u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 | | ^1B2u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 | | ^1B2u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 | | ^3B2u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 | | ^3B2u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3838306 | 10.44456 | 84241.071 | 0.03 | | ^1B1g | 2 | 0.4567152 | 12.42785 | 100237.396 | 8.83 | | ^1B1g | 3 | 0.4626757 | 12.59005 | 101545.580 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3221009 | 8.76481 | 70692.986 | 0.35 | | ^3B1g | 2 | 0.3814343 | 10.37935 | 83715.148 | 1.47 | | ^3B1g | 3 | 0.4789341 | 13.03246 | 105113.879 | 21.71 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1973677 | 5.37065 | 43317.200 | 95.28 | | ^1B1u | 2 | 0.3274529 | 8.91045 | 71867.593 | 95.57 | | ^1B1u | 3 | 0.5464461 | 14.86955 | 119931.053 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0611370 | 1.66362 | 13418.026 | 99.41 | | ^3B1u | 2 | 0.1239897 | 3.37393 | 27212.584 | 99.30 | | ^3B1u | 3 | 0.3536786 | 9.62408 | 77623.484 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 | | ^1B2g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 | | ^1B2g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 | | ^3B2g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 | | ^3B2g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 | | ^1B3g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 | | ^1B3g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 | | ^3B3g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 | | ^3B3g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1748084 | 4.75678 | 38366.010 | 96.73 | | ^1Au | 2 | 0.1973679 | 5.37065 | 43317.255 | 95.28 | | ^1Au | 3 | 0.7067754 | 19.23234 | 155119.259 | 87.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1239891 | 3.37392 | 27212.467 | 99.30 | | ^3Au | 2 | 0.1622093 | 4.41394 | 35600.835 | 98.88 | | ^3Au | 3 | 0.7074661 | 19.25113 | 155270.867 | 96.72 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9200505939 2 ^1Ag -108.7868012967 3 ^1Ag -108.7808408280 1 ^3Ag -108.7323004878 2 ^3Ag -108.7151749400 3 ^3Ag -108.6744119696 1 ^1B3u -108.8485776720 2 ^1B3u -108.7405985694 3 ^1B3u -108.7170176118 1 ^3B3u -108.8721995708 2 ^3B3u -108.8524010317 3 ^3B3u -108.7893338628 1 ^1B2u -108.8485776720 2 ^1B2u -108.7405985694 3 ^1B2u -108.7170176118 1 ^3B2u -108.8721995708 2 ^3B2u -108.8524010317 3 ^3B2u -108.7893338628 1 ^1B1g -108.8596861703 2 ^1B1g -108.7868015514 3 ^1B1g -108.7808410281 1 ^3B1g -108.9214157905 2 ^3B1g -108.8620824554 3 ^3B1g -108.7645826604 1 ^1B1u -109.0461490502 2 ^1B1u -108.9160638855 3 ^1B1u -108.6970706469 1 ^3B1u -109.1823797101 2 ^3B1u -109.1195270797 3 ^3B1u -108.8898381172 1 ^1B2g -109.0438673722 2 ^1B2g -108.8431096790 3 ^1B2g -108.6311038716 1 ^3B2g -109.0869469832 2 ^3B2g -108.8896464154 3 ^3B2g -108.6333596317 1 ^1B3g -109.0438673722 2 ^1B3g -108.8431096790 3 ^1B3g -108.6311038716 1 ^3B3g -109.0869469832 2 ^3B3g -108.8896464154 3 ^3B3g -108.6333596317 1 ^1Au -109.0687083320 2 ^1Au -109.0461487984 3 ^1Au -108.5367413833 1 ^3Au -109.1195276125 2 ^3Au -109.0813073952 3 ^3Au -108.5360506045 Total SCF energy: -108.6816630468 Total RSTAR energy: -109.2435167370 Total CC3 energy: -109.2957153745 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2463816 | 6.70438 | 54074.511 | 0.93 | | ^1Ag | 2 | 0.3720186 | 10.12314 | 81648.642 | 0.58 | | ^1Ag | 3 | 0.3831171 | 10.42515 | 84084.485 | 5.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2488978 | 6.77285 | 54626.747 | 0.29 | | ^3Ag | 2 | 0.4134504 | 11.25056 | 90741.862 | 3.39 | | ^3Ag | 3 | 0.5074865 | 13.80941 | 111380.406 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 | | ^1B3u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 | | ^1B3u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 | | ^3B3u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 | | ^3B3u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 | | ^1B2u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 | | ^1B2u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 | | ^3B2u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 | | ^3B2u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3134613 | 8.52972 | 68796.800 | 0.03 | | ^1B1g | 2 | 0.3720173 | 10.12311 | 81648.359 | 0.30 | | ^1B1g | 3 | 0.3831127 | 10.42503 | 84083.509 | 2.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2488970 | 6.77283 | 54626.572 | 0.29 | | ^3B1g | 2 | 0.3001113 | 8.16644 | 65866.808 | 0.92 | | ^3B1g | 3 | 0.3952508 | 10.75532 | 86747.513 | 5.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1796042 | 4.88728 | 39418.574 | 95.83 | | ^1B1u | 2 | 0.2605754 | 7.09062 | 57189.689 | 96.23 | | ^1B1u | 3 | 0.4831905 | 13.14828 | 106048.051 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0681617 | 1.85477 | 14959.762 | 99.34 | | ^3B1u | 2 | 0.1200992 | 3.26807 | 26358.736 | 99.31 | | ^3B1u | 3 | 0.3462597 | 9.42220 | 75995.213 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 | | ^1B2g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 | | ^1B2g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 | | ^3B2g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 | | ^3B2g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 | | ^1B3g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 | | ^1B3g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 | | ^3B3g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 | | ^3B3g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1597652 | 4.34743 | 35064.400 | 97.25 | | ^1Au | 2 | 0.1796020 | 4.88722 | 39418.089 | 95.83 | | ^1Au | 3 | 0.6679420 | 18.17563 | 146596.321 | 78.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1200999 | 3.26809 | 26358.887 | 99.31 | | ^3Au | 2 | 0.1503204 | 4.09043 | 32991.512 | 98.84 | | ^3Au | 3 | 0.6194753 | 16.85678 | 135959.115 | 2.78 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0493337722 2 ^1Ag -108.9236967859 3 ^1Ag -108.9125982682 1 ^3Ag -109.0468176012 2 ^3Ag -108.8822650242 3 ^3Ag -108.7882288985 1 ^1B3u -108.9808498790 2 ^1B3u -108.8817446128 3 ^1B3u -108.8213271851 1 ^3B3u -109.0031866924 2 ^3B3u -108.9744060690 3 ^3B3u -108.9117559431 1 ^1B2u -108.9808498790 2 ^1B2u -108.8817446128 3 ^1B2u -108.8213271851 1 ^3B2u -109.0031866924 2 ^3B2u -108.9744060690 3 ^3B2u -108.9117559431 1 ^1B1g -108.9822540856 2 ^1B1g -108.9236980725 3 ^1B1g -108.9126027144 1 ^3B1g -109.0468183942 2 ^3B1g -108.9956041117 3 ^3B1g -108.9004646193 1 ^1B1u -109.1161111331 2 ^1B1u -109.0351399769 3 ^1B1u -108.8125248957 1 ^3B1u -109.2275536845 2 ^3B1u -109.1756161350 3 ^3B1u -108.9494557029 1 ^1B2g -109.1051244870 2 ^1B2g -108.9151692683 3 ^1B2g -108.7463931084 1 ^3B2g -109.1447707557 2 ^3B2g -108.9548125829 3 ^3B2g -108.7554006863 1 ^1B3g -109.1051244870 2 ^1B3g -108.9151692683 3 ^1B3g -108.7463931084 1 ^3B3g -109.1447707557 2 ^3B3g -108.9548125829 3 ^3B3g -108.7554006863 1 ^1Au -109.1359502090 2 ^1Au -109.1161133455 3 ^1Au -108.6277733845 1 ^3Au -109.1756154484 2 ^3Au -109.1453949818 3 ^3Au -108.6762400617 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 133267.070 33424.249 Date and time (Linux) : Sat Jan 25 18:42:26 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 hours 1 minute 10 seconds Total wall time used in DALTON: 9 hours 17 minutes 5 seconds Date and time (Linux) : Sat Jan 25 18:42:26 2020 Host name : nazare054.cluster