************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 13:56:37 2020 Host name : nazare116 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.70000000 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 1.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 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: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.664883 0.000000 1.000000 0.000000 IC 22.664883 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22297.89 MHz ( 0.743777 cm-1) @ Nuclear repulsion energy : 14.411764705882 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.90 seconds Total CPU time used in HERMIT: 4.27 seconds Total wall time used in HERMIT: 1.12 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 -15.668244 -1.118957 -0.549745 Huckel EHT eigenvalues for symmetry : 2 -0.561167 Huckel EHT eigenvalues for symmetry : 3 -0.561167 Huckel EHT eigenvalues for symmetry : 5 -15.668496 -0.889778 -0.382379 Huckel EHT eigenvalues for symmetry : 6 -0.456233 Huckel EHT eigenvalues for symmetry : 7 -0.456233 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:56:38 2020 Host name : nazare116 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.26 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009260 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012149 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011331 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010982 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010934 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010922 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010926 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010925 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.485866068638 9.76D-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 -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568 0.79791055 1.14874022 1.18972863 1.48006098 2.43949493 2.44688510 2.92508280 2.98622693 3.21016907 3.79620920 6.58096714 6.94622451 7.03399526 7.10807767 8.62337103 8.66640605 8.88478297 9.05419984 2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554 2.59667149 3.08896687 3.14739667 6.79302014 7.07680034 8.57997782 8.70371952 8.73351449 9.14000862 10.80289123 25.83939685 3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554 2.59667149 3.08896687 3.14739667 6.79302014 7.07680034 8.57997782 8.70371952 8.73351449 9.14000862 10.80289123 25.83939685 4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767 8.66640605 8.88478297 10.57073286 5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479 0.99342971 1.22473749 1.38449360 2.16541759 2.90449475 3.03844120 3.09323941 3.15264084 3.79416892 4.65960180 6.71573360 7.11422094 7.33456487 7.76866019 8.71506496 8.91509130 9.16438466 6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161 3.11645537 3.20721278 3.67400665 7.15682753 7.63298768 8.60914839 8.75913180 9.44886034 9.52453645 12.17797590 25.96696891 7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161 3.11645537 3.20721278 3.67400665 7.15682753 7.63298768 8.60914839 8.75913180 9.44886034 9.52453645 12.17797590 25.96696891 8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487 8.91509130 9.16438466 10.94108750 E(LUMO) : -0.06661948 au (symmetry 7) - E(HOMO) : -0.43796098 au (symmetry 2) ------------------------------------------ gap : 0.37134150 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.612 0.357 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.485866068638 @ Nuclear repulsion: 14.411764705882 @ Electronic energy: -122.897630774520 @ Final gradient norm: 0.000000975822 Date and time (Linux) : Fri Jan 24 13:56:38 2020 Host name : nazare116 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426 2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584 3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659 4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591 5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201 6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826 7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099 8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376 9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851 10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759 11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759 12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648 13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396 14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396 15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710 16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275 17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275 18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693 19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036 20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036 21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023 22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563 23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563 24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552 25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239 26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479 27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417 28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239 29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417 30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203 Orbital 8 9 10 11 12 13 1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064 2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681 3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577 4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314 5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446 6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459 7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138 8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118 9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679 10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723 11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723 12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383 13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671 14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671 15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443 16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008 17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008 18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148 19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212 20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212 21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132 22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316 23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316 24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258 25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569 26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138 27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961 28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569 29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961 30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953 2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818 3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286 4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589 5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801 6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416 7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013 8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432 9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432 10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361 11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939 12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939 13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396 14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383 15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383 16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324 Orbital 8 9 10 11 1 N :px 0.6044 -0.2713 -0.0000 -4.1914 2 N :px -1.7437 0.2175 0.0000 0.6089 3 N :px 7.7339 -0.3506 0.0000 5.3722 4 N :px -0.6929 0.0943 0.0000 0.8410 5 N :dxz -0.1640 -0.3694 0.0000 0.0025 6 N :dxz 1.1623 1.4882 -0.0000 -0.0460 7 N :dxz -0.2456 -0.0943 0.0000 0.0049 8 N :fxxx -0.0646 0.0066 -0.0019 0.1287 9 N :fxyy -0.0646 0.0066 0.0057 0.1287 10 N :fxzz -0.0767 0.0100 -0.0000 0.1557 11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226 12 N :fxyy -1.1568 0.0525 0.0047 -0.5226 13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256 14 N :g500 -0.0818 -0.3159 -0.1440 0.0175 15 N :g500 -0.0818 -0.3159 0.4321 0.0175 16 N :g500 -0.0711 0.0490 0.0000 -0.0094 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953 2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818 3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286 4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589 5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801 6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416 7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013 8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432 9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432 10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361 11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939 12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939 13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396 14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383 15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383 16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324 Orbital 8 9 10 11 1 N :py 0.6044 -0.2713 -0.0000 -4.1914 2 N :py -1.7437 0.2175 -0.0000 0.6089 3 N :py 7.7339 -0.3506 0.0000 5.3722 4 N :py -0.6929 0.0943 0.0000 0.8410 5 N :dyz -0.1640 -0.3694 0.0000 0.0025 6 N :dyz 1.1623 1.4882 -0.0000 -0.0460 7 N :dyz -0.2456 -0.0943 0.0000 0.0049 8 N :fxxy -0.0646 0.0066 0.0057 0.1287 9 N :fyyy -0.0646 0.0066 -0.0019 0.1287 10 N :fyzz -0.0767 0.0100 -0.0000 0.1557 11 N :fxxy -1.1568 0.0525 0.0047 -0.5226 12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226 13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256 14 N :g500 -0.0818 -0.3159 0.4321 0.0175 15 N :g500 -0.0818 -0.3159 -0.1440 0.0175 16 N :g500 -0.0711 0.0490 0.0000 -0.0094 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097 2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490 3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052 4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091 5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153 6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729 7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729 8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925 Orbital 8 1 N :dxy -2.4095 2 N :dxy 14.3755 3 N :dxy -0.7850 6 N :g500 -1.5867 7 N :g500 -1.5867 8 N :g500 -1.6059 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861 2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020 3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759 4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102 5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894 6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501 7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837 8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790 9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293 10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447 11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447 12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754 13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762 14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762 15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240 16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614 17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614 18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094 19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252 20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252 21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171 22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353 23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353 24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832 25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138 26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276 27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352 28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138 29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352 30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248 Orbital 8 9 10 11 12 1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000 2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000 3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000 4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000 5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000 6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000 7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000 8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000 9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000 10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231 11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231 12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000 13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128 14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128 15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000 16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130 17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130 18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000 19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232 20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232 21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000 22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739 23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739 24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000 25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586 26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000 27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532 28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586 29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532 30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560 2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935 3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508 4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267 5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026 6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198 7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903 8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858 9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858 10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863 11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063 12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063 13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744 14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009 15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009 16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040 Orbital 8 9 10 1 N :px 0.0630 -0.0000 0.6200 2 N :px 0.6931 -0.0000 -0.1257 3 N :px -2.6625 0.0000 -0.7970 4 N :px -0.1178 -0.0000 -0.2125 5 N :dxz 0.0908 0.0000 0.4527 6 N :dxz -0.6833 -0.0000 -1.9836 7 N :dxz 1.0106 0.0000 0.3483 8 N :fxxx 0.0014 0.0042 0.0291 9 N :fxyy 0.0014 -0.0126 0.0291 10 N :fxzz 0.0569 -0.0000 -0.1593 11 N :fxxx 0.4488 0.0003 0.0746 12 N :fxyy 0.4488 -0.0008 0.0746 13 N :fxzz -0.3482 -0.0000 0.0213 14 N :g500 0.0433 -0.1446 0.0482 15 N :g500 0.0433 0.4337 0.0482 16 N :g500 0.0198 0.0000 0.4098 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560 2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935 3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508 4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267 5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026 6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198 7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903 8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858 9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858 10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863 11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063 12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063 13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744 14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009 15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009 16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040 Orbital 8 9 10 1 N :py 0.0630 -0.0000 0.6200 2 N :py 0.6931 -0.0000 -0.1257 3 N :py -2.6625 0.0000 -0.7970 4 N :py -0.1178 -0.0000 -0.2125 5 N :dyz 0.0908 0.0000 0.4527 6 N :dyz -0.6833 -0.0000 -1.9836 7 N :dyz 1.0106 0.0000 0.3483 8 N :fxxy 0.0014 -0.0126 0.0291 9 N :fyyy 0.0014 0.0042 0.0291 10 N :fyzz 0.0569 -0.0000 -0.1593 11 N :fxxy 0.4488 -0.0008 0.0746 12 N :fyyy 0.4488 0.0003 0.0746 13 N :fyzz -0.3482 -0.0000 0.0213 14 N :g500 0.0433 0.4337 0.0482 15 N :g500 0.0433 -0.1446 0.0482 16 N :g500 0.0198 0.0000 0.4098 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890 2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058 3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614 4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011 5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906 6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677 7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677 8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948 Orbital 8 1 N :dxy -2.9319 2 N :dxy 16.3713 3 N :dxy -1.0681 4 N :fxyz -0.0346 5 N :fxyz 0.0434 6 N :g500 -1.7861 7 N :g500 -1.7861 8 N :g500 -1.7753 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Fri Jan 24 13:56:38 2020 Host name : nazare116 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8222 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8218 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.2349648929064188 Iter. 1: Coupled cluster CC2 energy : -109.2285619397651004 Iter. 2: Coupled cluster CC2 energy : -109.2918213902244844 Iter. 3: Coupled cluster CC2 energy : -109.3177300867878756 Iter. 4: Coupled cluster CC2 energy : -109.3191399783822817 Iter. 5: Coupled cluster CC2 energy : -109.3195864637997801 Iter. 6: Coupled cluster CC2 energy : -109.3195045373994958 Iter. 7: Coupled cluster CC2 energy : -109.3195215879164266 Iter. 8: Coupled cluster CC2 energy : -109.3195338977310627 Iter. 9: Coupled cluster CC2 energy : -109.3195301680300275 Iter. 10: Coupled cluster CC2 energy : -109.3195311766702105 Iter. 11: Coupled cluster CC2 energy : -109.3195306636232971 Iter. 12: Coupled cluster CC2 energy : -109.3195307113883246 Iter. 13: Coupled cluster CC2 energy : -109.3195307051059189 CC2 energy converged to within 0.10D-07 is -109.319530705106 Final 2-norm of the CC vector function: 1.85750048D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total MP2 energy: -109.2349648929 Total CC2 energy: -109.3195307051 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5419319826 14.7467193934 2 0.5510522072 14.9948933307 3 0.5878252146 15.9955377635 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.777598722535870 @@ 1 2 -108.768478497875449 @@ 1 3 -108.731705490479413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3598 % Double Excitation Contribution : 18.6402 % ||T1||/||T2|| : 2.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.701750 | | 5 5 | 1 1 | 85 | | -0.481801 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.088596 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.166613 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.166613 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.142860 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.099334 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.099334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9100 Printed all single excitations greater than 0.180399 Printed all double excitations greater than 0.086349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8217 % Double Excitation Contribution : 15.1783 % ||T1||/||T2|| : 2.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.654334 | | 5 5 | 1 1 | 85 | | -0.613137 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | -0.094730 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.081561 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.104521 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | -0.108473 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.132244 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.086033 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | -0.108473 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.132244 | | 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.086033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.184197 Printed all double excitations greater than 0.077919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6543 % Double Excitation Contribution : 42.3457 % ||T1||/||T2|| : 1.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.251175 | | 2 2 | 1 1 | 55 | | 0.439285 | | 3 3 | 1 1 | 70 | | 0.439283 | | 5 5 | 1 1 | 85 | | -0.258406 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.267679 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.456714 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.267677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.151861 Printed all double excitations greater than 0.130147 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5014548726 13.6452812032 2 0.5401474986 14.6981611151 3 0.6094728670 16.5846003504 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.818075832471337 @@ 1 2 -108.779383206481654 @@ 1 3 -108.710057838072331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7312 % Double Excitation Contribution (+/-): 2.0689 % / 4.1999 % ||T1||/||T2|| : 3.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.415084 | | 5 5 | 1 1 | 85 | | 0.851494 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.071387 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.073261 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.095177 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.071387 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.073261 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.095177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193630 Printed all double excitations greater than 0.050075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9853 % Double Excitation Contribution (+/-): 1.6310 % / 2.3837 % ||T1||/||T2|| : 4.8896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.870633 | | 5 5 | 1 1 | 85 | | 0.348461 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.040652 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.040652 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (+) 16081 | -0.048479 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.048135 | | 7 5 3 1 | 1 2 1 2 | 73 30 | (+) 17113 | -0.048479 | | 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.048135 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.045347 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.053454 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.053454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2425 % Double Excitation Contribution (+/-): 12.0628 % / 1.6947 % ||T1||/||T2|| : 2.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.617816 | | 3 3 | 1 1 | 70 | | -0.617816 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.326622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.185734 Printed all double excitations greater than 0.074182 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4455076104 12.1228787543 2 0.5881884657 16.0054223268 3 0.6341245656 17.2554071920 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.874023094733204 @@ 2 2 -108.731342239451735 @@ 2 3 -108.685406139488947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0049 % Double Excitation Contribution : 29.9951 % ||T1||/||T2|| : 1.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.215156 | | 6 5 | 1 1 | 66 | | -0.785999 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.251912 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.198935 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.151516 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.151324 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.301282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.167338 Printed all double excitations greater than 0.109536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2019 % Double Excitation Contribution : 6.7981 % ||T1||/||T2|| : 3.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.960730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069619 | | 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.072520 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.113650 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.106641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193082 Printed all double excitations greater than 0.052146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9765 % Double Excitation Contribution : 12.0235 % ||T1||/||T2|| : 2.7050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.841731 | | 6 5 | 1 1 | 66 | | 0.368963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.099150 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.112127 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.103570 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.098665 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078137 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.112309 | | 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.070753 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.074807 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.078987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187592 Printed all double excitations greater than 0.069350 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082629659 11.1094004230 2 0.5726697344 15.5831361674 3 0.6182717937 16.8240313240 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.911267739233821 @@ 2 2 -108.746860970735852 @@ 2 3 -108.701258911426251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4475 % Double Excitation Contribution (+/-): 1.8991 % / 5.6534 % ||T1||/||T2|| : 3.4987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | -0.939442 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | 0.060007 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.095909 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.119156 | | 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | 0.059191 | | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.073281 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | -0.057457 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | 0.084476 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.100152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7731 % Double Excitation Contribution (+/-): 0.7186 % / 1.5084 % ||T1||/||T2|| : 6.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.964723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.033116 | | 6 5 1 1 | 6 19 1 2 | 6 47 | (-) 17270 | 0.033898 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.046904 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.046776 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.050314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8830 % Double Excitation Contribution (+/-): 1.6481 % / 4.4690 % ||T1||/||T2|| : 3.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.883592 | | 6 5 | 1 1 | 66 | | 0.280234 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.086323 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.086086 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.055824 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.125175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049465 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4455076182 12.1228789663 2 0.5881884980 16.0054232065 3 0.6341242752 17.2553992896 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.874023086941975 @@ 3 2 -108.731342207123447 @@ 3 3 -108.685406429896958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0044 % Double Excitation Contribution : 29.9956 % ||T1||/||T2|| : 1.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.215150 | | 7 5 | 1 1 | 66 | | -0.785997 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.301290 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.151323 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.151518 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.198934 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.251912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.167337 Printed all double excitations greater than 0.109536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2019 % Double Excitation Contribution : 6.7981 % ||T1||/||T2|| : 3.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.960731 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069619 | | 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.072521 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.106641 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.113649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193082 Printed all double excitations greater than 0.052146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9758 % Double Excitation Contribution : 12.0242 % ||T1||/||T2|| : 2.7049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.841731 | | 7 5 | 1 1 | 66 | | -0.368957 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112317 | | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.098668 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.112127 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.078139 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.103572 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.099153 | | 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | -0.070754 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078988 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187591 Printed all double excitations greater than 0.069352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082612624 11.1093540681 2 0.5726696853 15.5831348314 3 0.6182725985 16.8240532241 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.911269442746743 @@ 3 2 -108.746861019832380 @@ 3 3 -108.701258106612855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4475 % Double Excitation Contribution (+/-): 1.8992 % / 5.6533 % ||T1||/||T2|| : 3.4987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.939443 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.060010 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.100142 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.084478 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.073277 | | 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.059195 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.119159 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.095908 | | 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.057459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7731 % Double Excitation Contribution (+/-): 0.7186 % / 1.5084 % ||T1||/||T2|| : 6.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.964722 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.033116 | | 7 6 1 2 | 13 2 1 1 | 13 58 | (-) 18190 | 0.033898 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.050314 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.046903 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.046775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8833 % Double Excitation Contribution (+/-): 1.6481 % / 4.4686 % ||T1||/||T2|| : 3.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.883596 | | 7 5 | 1 1 | 66 | | 0.280239 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.125154 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.055823 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.086087 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.086322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 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 0.6067493893 16.5104907505 2 0.6154656597 16.7476725334 3 0.7419811972 20.1903354343 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.712781315840047 @@ 4 2 -108.704065045431548 @@ 4 3 -108.577549507878501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8983 % Double Excitation Contribution : 49.1017 % ||T1||/||T2|| : 1.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.488609 | | 3 2 | 1 1 | 17 | | -0.488608 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.351537 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.303838 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.303838 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.351537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.142686 Printed all double excitations greater than 0.140145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6545 % Double Excitation Contribution : 48.3455 % ||T1||/||T2|| : 1.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.492451 | | 3 2 | 1 1 | 17 | | 0.492439 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.326298 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.326299 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.326308 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.326309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.143742 Printed all double excitations greater than 0.139062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011291 | | 3 2 | 5 1 | 21 | | -0.011289 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499920 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499939 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499937 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499926 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003304 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 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 0.6141150804 16.7109214024 2 0.6144930411 16.7212062361 3 0.7425114238 20.2047636334 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.705415624685912 @@ 4 2 -108.705037663990822 @@ 4 3 -108.577019281301588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7361 % Double Excitation Contribution (+/-): 0.9983 % / 16.2656 % ||T1||/||T2|| : 2.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.624022 | | 3 2 | 1 1 | 17 | | 0.623773 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.203545 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.170944 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171012 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.203639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.181919 Printed all double excitations greater than 0.083100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0956 % Double Excitation Contribution (+/-): 0.9896 % / 18.9148 % ||T1||/||T2|| : 2.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.613490 | | 3 2 | 1 1 | 17 | | 0.613040 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233508 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.169506 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.169630 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.178992 Printed all double excitations greater than 0.089229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution (+/-): 0.0001 % / 99.9626 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.004610 | | 2 3 | 2 1 | 33 | | -0.005786 | | 2 3 | 5 1 | 36 | | 0.010349 | | 3 2 | 1 1 | 17 | | 0.004612 | | 3 2 | 2 1 | 18 | | -0.005794 | | 3 2 | 5 1 | 21 | | 0.010349 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.455976 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.540536 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.540207 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.455748 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003861 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3168541253 8.6220393426 2 0.3486064506 9.4860640648 3 0.4095991427 11.1457596442 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.002676579787078 @@ 5 2 -108.970924254524604 @@ 5 3 -108.909931562400558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1962 % Double Excitation Contribution : 3.8038 % ||T1||/||T2|| : 5.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.689741 | | 7 3 | 1 1 | 73 | | -0.689741 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046024 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046024 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052357 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6632 % Double Excitation Contribution : 5.3368 % ||T1||/||T2|| : 4.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.712402 | | 6 2 | 1 1 | 57 | | -0.453187 | | 7 3 | 1 1 | 73 | | -0.453187 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.077606 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.079457 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.079457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5861 % Double Excitation Contribution : 7.4139 % ||T1||/||T2|| : 3.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.196803 | | 5 1 | 1 2 | 29 | | 0.931549 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.115850 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.114159 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.114159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192443 Printed all double excitations greater than 0.054457 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861076122 5.0642457399 2 0.2385761839 6.4919882038 3 0.3171456947 8.6299733492 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.133423092910178 @@ 5 2 -109.080954521192851 @@ 5 3 -109.002385010398456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1366 % Double Excitation Contribution (+/-): 0.3050 % / 0.5585 % ||T1||/||T2|| : 10.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.683215 | | 7 3 | 1 1 | 73 | | 0.683215 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018921 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.018921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.2332 % / 0.6749 % ||T1||/||T2|| : 10.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.696560 | | 7 3 | 1 1 | 73 | | -0.696560 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.020082 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.020082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.5151 % / 1.0694 % ||T1||/||T2|| : 7.8812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.949817 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043083 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043083 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035627 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025175 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697403696 7.3400088336 2 0.4026709913 10.9572350554 3 0.6086032622 16.5609372004 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.049790335526509 @@ 6 2 -108.916859713771302 @@ 6 3 -108.710927442860040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9314 % Double Excitation Contribution : 7.0686 % ||T1||/||T2|| : 3.6259 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 | | 0.946777 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131110 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.109215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.053174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5388 % Double Excitation Contribution : 3.4612 % ||T1||/||T2|| : 5.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.965567 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.042638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9575 % Double Excitation Contribution : 22.0425 % ||T1||/||T2|| : 1.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.206102 | | 6 1 | 1 1 | 1 | | -0.777752 | | 6 1 | 1 2 | 17 | | 0.290707 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.300941 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.216913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.176587 Printed all double excitations greater than 0.093899 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358675974 6.4182838161 2 0.3614958632 9.8368028242 3 0.6034362059 16.4203344440 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.083663107686490 @@ 6 2 -108.958034841891248 @@ 6 3 -108.716094499241663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0460 % Double Excitation Contribution (+/-): 0.6015 % / 1.3525 % ||T1||/||T2|| : 7.0836 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 | | 0.967998 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040935 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052558 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029955 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9882 % Double Excitation Contribution (+/-): 0.2474 % / 0.7644 % ||T1||/||T2|| : 9.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968506 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 | | 5 2 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004452 | | 5 2 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004038 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007977 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005463 | | 5 2 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.004405 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004562 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.011300 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.015934 | | 5 2 1 1 | 5 6 1 2 | 5 21 | (-) 2305 | 0.008516 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007977 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004562 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.006376 | | 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.004704 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.008766 | | 7 2 3 1 | 14 6 1 2 | 86 21 | (-) 2386 | -0.004783 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.009442 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 | | 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004530 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.005125 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.018250 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004529 | | 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004783 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005814 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007357 | | 5 1 1 2 | 1 22 1 1 | 1 52 | (+) 5866 | -0.004556 | | 5 1 1 2 | 1 22 1 1 | 1 52 | (-) 5866 | -0.005089 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.011783 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.013497 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.016973 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.017572 | | 5 1 1 2 | 4 22 1 1 | 4 52 | (+) 5869 | 0.009223 | | 5 1 1 2 | 4 22 1 1 | 4 52 | (-) 5869 | 0.011335 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.013792 | | 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.004447 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006456 | | 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004431 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.009756 | | 7 1 3 2 | 13 10 1 1 | 85 40 | (-) 4570 | -0.004716 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.012472 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.017038 | | 7 1 3 2 | 16 10 1 1 | 88 40 | (-) 4573 | 0.009492 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007808 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004854 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004887 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005808 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.006401 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004648 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.010239 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.010408 | | 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004213 | | 5 4 1 3 | 19 8 2 1 | 47 65 | (-) 7407 | -0.004052 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.015685 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004500 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004461 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.004078 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004884 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.006364 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004549 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004234 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.005007 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.004511 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006077 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.007649 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005211 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | -0.005892 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004316 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004195 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004597 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010210 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.011504 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.012326 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004555 | | 5 1 2 1 | 17 17 1 2 | 49 44 | (+) 12933 | -0.008953 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004379 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004459 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.004316 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.004895 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007520 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006143 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005198 | | 2 1 5 1 | 10 18 1 2 | 78 45 | (+) 13045 | 0.004278 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007635 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006572 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005892 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.005135 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004884 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | 0.004930 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.006750 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007651 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004693 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.008627 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004547 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004578 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005471 | | 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004961 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.009079 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.004169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.004024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6289 % Double Excitation Contribution (+/-): 1.0864 % / 4.2847 % ||T1||/||T2|| : 4.1974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.911635 | | 6 1 | 1 2 | 17 | | 0.240739 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.074760 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.122798 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.072142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046351 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697403696 7.3400088336 2 0.4026709913 10.9572350554 3 0.6086032622 16.5609372004 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.049790335526509 @@ 7 2 -108.916859713771302 @@ 7 3 -108.710927442860054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9314 % Double Excitation Contribution : 7.0686 % ||T1||/||T2|| : 3.6259 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 | | 0.946777 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.109215 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.053174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5388 % Double Excitation Contribution : 3.4612 % ||T1||/||T2|| : 5.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.965567 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.042638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9575 % Double Excitation Contribution : 22.0425 % ||T1||/||T2|| : 1.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.206102 | | 7 1 | 1 1 | 1 | | -0.777752 | | 7 1 | 1 2 | 17 | | 0.290707 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.216913 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.300941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.176587 Printed all double excitations greater than 0.093899 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358675974 6.4182838161 2 0.3614958632 9.8368028242 3 0.6034362059 16.4203344440 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.083663107686490 @@ 7 2 -108.958034841891234 @@ 7 3 -108.716094499241663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0460 % Double Excitation Contribution (+/-): 0.6015 % / 1.3525 % ||T1||/||T2|| : 7.0836 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 | | 0.967998 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041174 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052558 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040935 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9882 % Double Excitation Contribution (+/-): 0.2474 % / 0.7644 % ||T1||/||T2|| : 9.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968506 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007977 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004562 | | 5 3 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004452 | | 5 3 1 1 | 12 1 2 1 | 40 1 | (-) 40 | -0.004038 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007977 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005463 | | 5 3 1 1 | 17 1 2 1 | 45 1 | (-) 45 | -0.004405 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004562 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.009442 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.011300 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.015934 | | 5 3 1 1 | 13 6 1 2 | 13 21 | (-) 2313 | 0.008516 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.006376 | | 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.004704 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.008766 | | 1 3 5 1 | 6 6 1 2 | 94 21 | (-) 2394 | -0.004783 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 | | 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004530 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.009079 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.013792 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.009756 | | 5 1 1 3 | 9 14 1 1 | 9 52 | (-) 5874 | -0.004716 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.012472 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.017038 | | 5 1 1 3 | 12 14 1 1 | 12 52 | (-) 5877 | 0.009492 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.018250 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004529 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004648 | | 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004213 | | 5 1 1 3 | 27 27 2 1 | 55 65 | (-) 7415 | -0.004052 | | 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004887 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.006401 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.005125 | | 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004783 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007357 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.010408 | | 1 1 5 3 | 5 2 1 1 | 93 40 | (-) 4578 | -0.005089 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.013497 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.017572 | | 1 1 5 3 | 8 2 1 1 | 96 40 | (-) 4581 | 0.011335 | | 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.004447 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006456 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005814 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007808 | | 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004431 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.005135 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | 0.004930 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004884 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.015685 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004500 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005892 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010210 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004597 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004461 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.004078 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004884 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.011504 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.012326 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004555 | | 7 2 1 2 | 16 1 2 1 | 32 55 | (+) 18311 | -0.008953 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004549 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004234 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.005007 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.004511 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004379 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004459 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006077 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005211 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.004316 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | 0.005892 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004316 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004195 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.004895 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007520 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006143 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005198 | | 5 2 3 2 | 21 2 1 1 | 61 56 | (+) 18423 | 0.004278 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007635 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006572 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.006364 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.006750 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.007649 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.004169 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.008627 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004547 | | 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004854 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005808 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004578 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007651 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004693 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.010239 | | 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004961 | | 4 1 5 2 | 2 17 1 1 | 50 47 | (+) 25719 | 0.004556 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.011783 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.016973 | | 4 1 5 2 | 5 17 1 1 | 53 47 | (+) 25722 | -0.009223 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.004024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6289 % Double Excitation Contribution (+/-): 1.0864 % / 4.2847 % ||T1||/||T2|| : 4.1974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.911635 | | 7 1 | 1 2 | 17 | | 0.240739 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.072142 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.122798 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.074760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046351 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2835916205 7.7169205430 2 0.3168544042 8.6220469313 3 0.7545783189 20.5331205514 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.035939084649442 @@ 8 2 -109.002676300905790 @@ 8 3 -108.564952386231454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8455 % Double Excitation Contribution : 3.1545 % ||T1||/||T2|| : 5.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.690847 | | 7 2 | 1 1 | 17 | | 0.690848 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042543 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.038134 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042543 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1962 % Double Excitation Contribution : 3.8038 % ||T1||/||T2|| : 5.0289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.689741 | | 7 2 | 1 1 | 17 | | 0.689741 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.044531 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.044529 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052356 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9583 % Double Excitation Contribution : 10.0417 % ||T1||/||T2|| : 2.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.663054 | | 7 2 | 2 1 | 18 | | 0.663206 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.101478 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116323 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.101455 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189693 Printed all double excitations greater than 0.063377 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385739804 6.4919282424 2 0.2799970148 7.6191063470 3 0.7534083013 20.5012827534 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.080956724733738 @@ 8 2 -109.039533690319757 @@ 8 3 -108.566122403814987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.2331 % / 0.6749 % ||T1||/||T2|| : 10.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696549 | | 7 2 | 1 1 | 17 | | 0.696571 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021126 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8163 % Double Excitation Contribution (+/-): 0.2765 % / 0.9072 % ||T1||/||T2|| : 9.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.697656 | | 7 2 | 1 1 | 17 | | 0.697663 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.024786 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.024785 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025904 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1097 % Double Excitation Contribution (+/-): 0.6756 % / 2.2147 % ||T1||/||T2|| : 5.7964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.686257 | | 7 2 | 2 1 | 18 | | 0.686118 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.046135 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.053621 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.046159 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.053594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034002 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3195307051059189 Iter. 1: Coupled cluster CCSD energy : -108.7180921903180320 Iter. 2: Coupled cluster CCSD energy : -109.0109354152966716 Iter. 3: Coupled cluster CCSD energy : -109.0156086295597646 Iter. 4: Coupled cluster CCSD energy : -109.0275468525069584 Iter. 5: Coupled cluster CCSD energy : -109.0360529750120264 Iter. 6: Coupled cluster CCSD energy : -109.0407890113548319 Iter. 7: Coupled cluster CCSD energy : -109.0418788324726620 Iter. 8: Coupled cluster CCSD energy : -109.0424081618809424 Iter. 9: Coupled cluster CCSD energy : -109.0425648049470908 Iter. 10: Coupled cluster CCSD energy : -109.0424612901730086 Iter. 11: Coupled cluster CCSD energy : -109.0424965519553808 Iter. 12: Coupled cluster CCSD energy : -109.0424992213834088 Iter. 13: Coupled cluster CCSD energy : -109.0425010575901297 Iter. 14: Coupled cluster CCSD energy : -109.0425014980054357 Iter. 15: Coupled cluster CCSD energy : -109.0425034492682954 Iter. 16: Coupled cluster CCSD energy : -109.0425041248316802 Iter. 17: Coupled cluster CCSD energy : -109.0425043441239552 Iter. 18: Coupled cluster CCSD energy : -109.0425041632830983 Iter. 19: Coupled cluster CCSD energy : -109.0425042779359615 Iter. 20: Coupled cluster CCSD energy : -109.0425043023939082 Iter. 21: Coupled cluster CCSD energy : -109.0425043331931647 Iter. 22: Coupled cluster CCSD energy : -109.0425043415677351 CCSD energy converged to within 0.10D-07 is -109.042504341568 Final 2-norm of the CC vector function: 2.13284153D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total RSTAR energy: -109.3195307051 Total CCSD energy: -109.0425043416 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1954210118 5.3176762349 2 0.2629967572 7.1565058061 3 0.3216191748 8.7517029345 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.847083329762171 @@ 1 2 -108.779507584370165 @@ 1 3 -108.720885166778515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1484 % Double Excitation Contribution : 98.8516 % ||T1||/||T2|| : 0.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.065289 | | 2 2 | 2 1 | 56 | | -0.026525 | | 3 3 | 1 1 | 70 | | -0.065288 | | 3 3 | 2 1 | 71 | | -0.026526 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400473 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.215511 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400474 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.704529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.021433 Printed all double excitations greater than 0.198848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0381 % Double Excitation Contribution : 99.9619 % ||T1||/||T2|| : 0.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | -0.013192 | | 2 2 | 11 1 | 65 | | 0.003994 | | 3 3 | 5 1 | 74 | | -0.013192 | | 3 3 | 11 1 | 80 | | 0.003994 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282966 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565926 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282959 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282961 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565925 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.003902 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0030 % Double Excitation Contribution : 93.9970 % ||T1||/||T2|| : 0.2527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.156982 | | 2 2 | 2 1 | 56 | | -0.055716 | | 3 3 | 1 1 | 70 | | 0.156982 | | 3 3 | 2 1 | 71 | | 0.055717 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.224604 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.224605 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.601265 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.601272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.049002 Printed all double excitations greater than 0.193904 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409865274 9.2787154085 2 0.3899521985 10.6111390969 3 0.4992858429 13.5862589018 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.701517814130639 @@ 1 2 -108.652552143066998 @@ 1 3 -108.543218498663961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4425 % Double Excitation Contribution (+/-): 0.1515 % / 96.4060 % ||T1||/||T2|| : 0.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.172031 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.666625 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.666625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.037108 Printed all double excitations greater than 0.196527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5618 % Double Excitation Contribution (+/-): 65.0876 % / 29.3507 % ||T1||/||T2|| : 0.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.057052 | | 5 5 | 1 1 | 85 | | -0.213892 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.283478 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.368302 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.283478 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.368302 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.687055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.047167 Printed all double excitations greater than 0.194359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution (+/-): 0.9350 % / 3.5913 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.512683 | | 5 5 | 1 1 | 85 | | 0.789409 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.066135 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.060788 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.066135 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.060788 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.079258 | | 5 6 2 1 | 1 1 1 1 | 33 1 | (-) 21654 | -0.061809 | | 5 7 3 1 | 1 1 1 1 | 41 1 | (-) 25432 | -0.061809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3100924015 8.4380434786 2 0.3418499627 9.3022106778 3 0.3961567879 10.7799745622 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.732411940038887 @@ 2 2 -108.700654378846082 @@ 2 3 -108.646347553695719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5012 % Double Excitation Contribution : 89.4988 % ||T1||/||T2|| : 0.3425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.106279 | | 6 5 | 1 1 | 66 | | -0.296108 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.198115 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.706608 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.529169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.064811 Printed all double excitations greater than 0.189208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.005620 | | 1 2 | 8 1 | 38 | | 0.008230 | | 2 1 | 5 2 | 20 | | -0.010949 | | 4 3 | 1 1 | 58 | | -0.005608 | | 4 3 | 2 1 | 59 | | -0.008229 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461001 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460988 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461000 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.003728 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7311 % Double Excitation Contribution : 96.2689 % ||T1||/||T2|| : 0.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.053899 | | 2 1 | 1 2 | 16 | | 0.054735 | | 6 5 | 1 1 | 66 | | 0.171947 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.379429 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803284 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.268863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.038632 Printed all double excitations greater than 0.196233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608924254 7.0992440245 2 0.3275292271 8.9125236374 3 0.3329225607 9.0592837120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.781611916186833 @@ 2 2 -108.714975114510423 @@ 2 3 -108.709581780843152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9986 % Double Excitation Contribution (+/-): 3.0377 % / 94.9637 % ||T1||/||T2|| : 0.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.122230 | | 2 1 | 2 2 | 17 | | 0.043918 | | 2 1 | 3 2 | 18 | | 0.039254 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.207337 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619660 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.642753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.028274 Printed all double excitations greater than 0.197991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5441 % Double Excitation Contribution (+/-): 25.3794 % / 46.0765 % ||T1||/||T2|| : 0.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | -0.518289 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.492330 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.500081 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.255807 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.295569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.106853 Printed all double excitations greater than 0.169063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2445 % Double Excitation Contribution (+/-): 0.1520 % / 99.6035 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | -0.026386 | | 1 2 | 8 1 | 38 | | -0.011450 | | 1 2 | 9 1 | 39 | | 0.010513 | | 2 1 | 5 2 | 20 | | -0.022246 | | 4 3 | 1 1 | 58 | | 0.026388 | | 4 3 | 2 1 | 59 | | 0.011450 | | 4 3 | 3 1 | 60 | | 0.010514 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.477881 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.477874 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.477877 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.477874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.009889 Printed all double excitations greater than 0.199755 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3100925400 8.4380472472 2 0.3418499880 9.3022113649 3 0.3961566688 10.7799713232 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.732411801545396 @@ 3 2 -108.700654353594629 @@ 3 3 -108.646347672725355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5012 % Double Excitation Contribution : 89.4988 % ||T1||/||T2|| : 0.3425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.106279 | | 7 5 | 1 1 | 66 | | -0.296108 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.706608 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.198116 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.529168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.064811 Printed all double excitations greater than 0.189208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.005616 | | 1 3 | 8 1 | 46 | | 0.008229 | | 3 1 | 5 2 | 20 | | 0.010949 | | 4 2 | 1 1 | 31 | | 0.005612 | | 4 2 | 2 1 | 32 | | 0.008230 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461002 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460996 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.460995 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.460997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.003728 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7314 % Double Excitation Contribution : 96.2686 % ||T1||/||T2|| : 0.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.053901 | | 3 1 | 1 2 | 16 | | -0.054736 | | 7 5 | 1 1 | 66 | | -0.171952 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.379431 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268861 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.803281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.038633 Printed all double excitations greater than 0.196233 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608924248 7.0992440093 2 0.3275291929 8.9125227071 3 0.3564740295 9.7001517763 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.781611916744637 @@ 3 2 -108.714975148701114 @@ 3 3 -108.686030312113658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9986 % Double Excitation Contribution (+/-): 3.0377 % / 94.9637 % ||T1||/||T2|| : 0.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.122230 | | 3 1 | 2 2 | 17 | | 0.043918 | | 3 1 | 3 2 | 18 | | 0.039254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619656 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.207337 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.642756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.028274 Printed all double excitations greater than 0.197991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5441 % Double Excitation Contribution (+/-): 25.3794 % / 46.0765 % ||T1||/||T2|| : 0.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.518289 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.255842 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.500046 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.492330 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.295604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.106853 Printed all double excitations greater than 0.169063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1007 % Double Excitation Contribution (+/-): 7.2730 % / 87.6262 % ||T1||/||T2|| : 0.2318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.055570 | | 7 5 | 1 1 | 66 | | 0.211041 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.207933 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.219964 | | 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.569012 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (+) 25680 | 0.206382 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.539943 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.247169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.045170 Printed all double excitations greater than 0.194833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629965808 7.1565010060 2 0.3216196518 8.7517159135 3 0.3403342984 9.2609673541 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.779507760769121 @@ 4 2 -108.720884689807690 @@ 4 3 -108.702170043147504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0288 % Double Excitation Contribution : 99.9712 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011479 | | 2 3 | 11 1 | 42 | | -0.003475 | | 3 2 | 5 1 | 21 | | -0.011479 | | 3 2 | 11 1 | 27 | | 0.003475 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.492466 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.492466 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.492466 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.492466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.003395 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3788 % Double Excitation Contribution : 96.6212 % ||T1||/||T2|| : 0.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.117772 | | 2 3 | 2 1 | 33 | | -0.041806 | | 3 2 | 1 1 | 17 | | -0.117772 | | 3 2 | 2 1 | 18 | | -0.041806 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.214755 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.464738 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.437483 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.437483 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.464738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.036763 Printed all double excitations greater than 0.196592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0356 % Double Excitation Contribution : 99.9644 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.010974 | | 2 3 | 5 1 | 36 | | -0.005997 | | 3 2 | 1 1 | 17 | | -0.010974 | | 3 2 | 5 1 | 21 | | -0.005997 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.476058 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.509501 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.509501 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.476058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.003772 Printed all double excitations greater than 0.199964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1973264711 5.3695264185 2 0.2590312358 7.0485984797 3 0.3519407846 9.5767959097 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.845177870517446 @@ 4 2 -108.783473105769957 @@ 4 3 -108.690563556940234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2172 % Double Excitation Contribution (+/-): 0.0692 % / 99.7136 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.027832 | | 2 3 | 5 1 | 36 | | 0.011067 | | 3 2 | 1 1 | 17 | | 0.027832 | | 3 2 | 5 1 | 21 | | 0.011067 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.485248 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483459 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483459 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.485248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.009322 Printed all double excitations greater than 0.199783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7574 % Double Excitation Contribution (+/-): 0.1536 % / 99.0890 % ||T1||/||T2|| : 0.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.057172 | | 3 2 | 1 1 | 17 | | 0.057172 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.489850 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479463 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.479463 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.489850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.017406 Printed all double excitations greater than 0.199241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1791 % Double Excitation Contribution (+/-): 10.6705 % / 82.1504 % ||T1||/||T2|| : 0.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.172107 | | 2 3 | 2 1 | 33 | | 0.062288 | | 3 2 | 1 1 | 17 | | -0.172107 | | 3 2 | 2 1 | 18 | | -0.062288 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.267386 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394509 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.212442 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.402836 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.212443 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.402836 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.053588 Printed all double excitations greater than 0.192687 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1733525949 4.7171640629 2 0.2396577452 6.5214189828 3 0.5217874776 14.1985595276 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.869151746692765 @@ 5 2 -108.802846596396122 @@ 5 3 -108.520716864015682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8461 % Double Excitation Contribution : 6.1539 % ||T1||/||T2|| : 3.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.679215 | | 7 3 | 1 1 | 73 | | -0.679215 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.099275 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.053216 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.099275 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.053216 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.063409 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.063409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193748 Printed all double excitations greater than 0.049614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3503 % Double Excitation Contribution : 5.6497 % ||T1||/||T2|| : 4.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.727729 | | 6 2 | 1 1 | 57 | | -0.435317 | | 7 3 | 1 1 | 73 | | -0.435317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073118 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.060862 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.060862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194268 Printed all double excitations greater than 0.047538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7178 % Double Excitation Contribution : 8.2822 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.272564 | | 5 1 | 1 2 | 29 | | 0.567512 | | 5 1 | 2 2 | 30 | | 0.462802 | | 6 2 | 1 1 | 57 | | 0.343922 | | 7 3 | 1 1 | 73 | | 0.343922 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.104892 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061765 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077168 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077168 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.091117 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.091117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057558 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0087254887 -0.2374326261 2 0.0828895651 2.2555398019 3 0.2061869739 5.6106329656 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.051229830291390 @@ 5 2 -108.959614776506086 @@ 5 3 -108.836317367679200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1554 % / 0.4017 % ||T1||/||T2|| : 13.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.685752 | | 7 3 | 1 1 | 73 | | 0.685752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003865 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003754 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003110 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003618 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003865 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003754 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003110 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003618 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008223 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006619 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004623 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004528 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.002999 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003245 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008223 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006619 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004623 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004528 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.002999 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003245 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.005731 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.004375 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003028 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005611 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003855 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003505 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003377 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003377 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003505 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006547 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004375 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005649 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004136 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006358 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004434 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004132 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003806 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.005731 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003855 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003028 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005611 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003257 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003257 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007851 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003106 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003072 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.002992 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003072 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005050 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003909 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010399 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006254 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003272 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006711 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010399 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006711 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003380 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003033 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003401 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010822 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.006360 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006279 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004457 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004199 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003238 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005376 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010603 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003165 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004633 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003439 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010603 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004633 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005376 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006592 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003939 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007851 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010399 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003401 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003072 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.002992 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005050 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003909 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006711 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003106 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010399 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006254 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003272 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006711 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003033 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003380 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003072 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010603 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004633 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005376 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006360 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006279 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004457 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004199 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003238 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006592 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003439 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010603 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003165 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004633 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005376 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010822 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003939 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006547 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005649 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004136 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006358 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004434 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004132 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2642 % Double Excitation Contribution (+/-): 0.0845 % / 0.6512 % ||T1||/||T2|| : 11.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.696911 | | 7 3 | 1 1 | 73 | | -0.696911 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.022561 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.022561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.1343 % / 0.7898 % ||T1||/||T2|| : 10.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.946679 | | 5 1 | 2 2 | 30 | | -0.219840 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025860 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674544008 4.5566660388 2 0.2643383278 7.1930117980 3 0.5215640591 14.1924800024 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.875049940733021 @@ 6 2 -108.778166013812751 @@ 6 3 -108.520940282465020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4215 % Double Excitation Contribution : 5.5785 % ||T1||/||T2|| : 4.1141 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 | | 0.960677 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.101494 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.055088 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4926 % Double Excitation Contribution : 4.5074 % ||T1||/||T2|| : 4.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.953833 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.045229 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.054568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5161 % Double Excitation Contribution : 44.4839 % ||T1||/||T2|| : 1.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 34 | | -0.162844 | | 6 1 | 1 1 | 1 | | -0.705779 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.474975 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.177421 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.299420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.149018 Printed all double excitations greater than 0.133393 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199005780 3.2626606939 2 0.2164724005 5.8905136604 3 0.5385337928 14.6542499455 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.922603763604712 @@ 6 2 -108.826031941085461 @@ 6 3 -108.503970548783201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8769 % Double Excitation Contribution (+/-): 0.1214 % / 1.0017 % ||T1||/||T2|| : 9.3830 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 | | 0.971148 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023165 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.032034 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9992 % Double Excitation Contribution (+/-): 0.1085 % / 0.8923 % ||T1||/||T2|| : 9.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.957136 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8425 % Double Excitation Contribution (+/-): 0.1276 % / 9.0298 % ||T1||/||T2|| : 3.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.930455 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.130794 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.079028 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.189176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190623 Printed all double excitations greater than 0.060523 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674544008 4.5566660388 2 0.2643383278 7.1930117980 3 0.5215640591 14.1924800024 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.875049940733007 @@ 7 2 -108.778166013812751 @@ 7 3 -108.520940282465006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4215 % Double Excitation Contribution : 5.5785 % ||T1||/||T2|| : 4.1141 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 | | 0.960677 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.055088 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.101494 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4926 % Double Excitation Contribution : 4.5074 % ||T1||/||T2|| : 4.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.953833 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.045229 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.054568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5161 % Double Excitation Contribution : 44.4839 % ||T1||/||T2|| : 1.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 42 | | -0.162844 | | 7 1 | 1 1 | 1 | | -0.705779 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.177421 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.474975 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.299420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.149018 Printed all double excitations greater than 0.133393 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199005780 3.2626606939 2 0.2164724005 5.8905136604 3 0.5385337928 14.6542499455 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.922603763604712 @@ 7 2 -108.826031941085461 @@ 7 3 -108.503970548783201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8769 % Double Excitation Contribution (+/-): 0.1214 % / 1.0017 % ||T1||/||T2|| : 9.3830 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 | | 0.971148 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.032034 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023165 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9992 % Double Excitation Contribution (+/-): 0.1085 % / 0.8923 % ||T1||/||T2|| : 9.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.957136 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8425 % Double Excitation Contribution (+/-): 0.1276 % / 9.0298 % ||T1||/||T2|| : 3.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.930455 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.130794 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.079028 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.189176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190623 Printed all double excitations greater than 0.060523 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1495179370 4.0685900299 2 0.1733530798 4.7171772594 3 0.6693945772 18.2151530275 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.892986404571388 @@ 8 2 -108.869151261731432 @@ 8 3 -108.373109764394584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7831 % Double Excitation Contribution : 4.2169 % ||T1||/||T2|| : 4.7659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.685830 | | 7 2 | 1 1 | 17 | | 0.685830 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.048787 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.048787 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.041230 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.041230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8460 % Double Excitation Contribution : 6.1540 % ||T1||/||T2|| : 3.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.679215 | | 7 2 | 1 1 | 17 | | 0.679215 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050315 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.053975 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050315 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.053975 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063412 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063412 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.055712 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.055712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193748 Printed all double excitations greater than 0.049614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4197 % Double Excitation Contribution : 23.5803 % ||T1||/||T2|| : 1.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.608467 | | 7 2 | 2 1 | 18 | | 0.608503 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.208939 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116525 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.208931 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116530 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.188238 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.188232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.174837 Printed all double excitations greater than 0.097119 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0828898408 2.2555473064 2 0.1255301293 3.4158485775 3 0.6731931799 18.3185182645 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.959614500720164 @@ 8 2 -108.916974212295628 @@ 8 3 -108.369311161716482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.0845 % / 0.6512 % ||T1||/||T2|| : 11.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696911 | | 7 2 | 1 1 | 17 | | 0.696911 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004205 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004205 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.009986 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006891 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005548 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.009986 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006891 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005548 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005733 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003927 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005733 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003927 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009610 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006314 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005250 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005526 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003586 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.016768 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008032 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008055 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009610 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006314 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005250 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005526 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003586 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.016768 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008032 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008055 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007185 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010815 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003658 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003798 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006827 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003504 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006413 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003816 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011047 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | -0.004293 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006081 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003578 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003599 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003612 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005153 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003524 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010797 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004670 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005476 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003938 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007185 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003504 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003798 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006413 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010815 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006827 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003816 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003658 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010797 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | -0.004293 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006081 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003578 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003599 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003524 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003612 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005153 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004670 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005476 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011047 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003938 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005352 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005152 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003697 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014127 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006583 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006129 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007080 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003820 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003767 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005674 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005631 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003657 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004881 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.004108 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004612 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006103 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.004351 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005352 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005152 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003697 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006129 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005674 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004612 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006103 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003820 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.004351 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005631 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003657 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004108 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.014127 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006583 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007080 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004881 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.003431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8042 % Double Excitation Contribution (+/-): 0.0986 % / 1.0971 % ||T1||/||T2|| : 9.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.696688 | | 7 2 | 1 1 | 17 | | 0.696688 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.023532 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023532 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030977 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030977 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.022069 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.022069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2751 % Double Excitation Contribution (+/-): 2.4107 % / 7.3142 % ||T1||/||T2|| : 3.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.659032 | | 7 2 | 2 1 | 18 | | 0.659021 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.096470 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.123709 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.096472 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.100055 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.123707 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.100056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.190026 Printed all double excitations greater than 0.062370 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.0425043415677351 Iter. 1: Coupled cluster CC3 energy : -109.1543384875579648 Iter. 2: Coupled cluster CC3 energy : -109.1104088056026029 Iter. 3: Coupled cluster CC3 energy : -109.1136066748505016 Iter. 4: Coupled cluster CC3 energy : -109.1168798876008879 Iter. 5: Coupled cluster CC3 energy : -109.1189421331157945 Iter. 6: Coupled cluster CC3 energy : -109.1209563959394018 Iter. 7: Coupled cluster CC3 energy : -109.1222813722839504 Iter. 8: Coupled cluster CC3 energy : -109.1224629706473053 Iter. 9: Coupled cluster CC3 energy : -109.1224945471801107 Iter. 10: Coupled cluster CC3 energy : -109.1224785683172200 Iter. 11: Coupled cluster CC3 energy : -109.1224927704955832 Iter. 12: Coupled cluster CC3 energy : -109.1225005805903834 Iter. 13: Coupled cluster CC3 energy : -109.1225107979435052 Iter. 14: Coupled cluster CC3 energy : -109.1225147991779494 Iter. 15: Coupled cluster CC3 energy : -109.1225157117154083 Iter. 16: Coupled cluster CC3 energy : -109.1225160371791105 Iter. 17: Coupled cluster CC3 energy : -109.1225160475828204 Iter. 18: Coupled cluster CC3 energy : -109.1225160102796679 Iter. 19: Coupled cluster CC3 energy : -109.1225160274278636 Iter. 20: Coupled cluster CC3 energy : -109.1225160205275984 CC3 energy converged to within 0.10D-07 is -109.122516020528 Final 2-norm of the CC vector function: 3.32801875D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total RSTAR energy: -109.0425043416 Total CC3 energy: -109.1225160205 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.321619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1361093752 3.7037245027 2 0.2157930532 5.8720276793 3 0.2623390902 7.1386097757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.986406645343408 @@ 1 2 -108.906722967371934 @@ 1 3 -108.860176930366578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8211 % Double Excitation Contribution : 99.1789 % ||T1||/||T2|| : 0.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.054234 | | 2 2 | 2 1 | 56 | | -0.022700 | | 3 3 | 1 1 | 70 | | -0.054234 | | 3 3 | 2 1 | 71 | | -0.022700 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400129 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240493 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400129 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.209097 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.209097 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.018123 Printed all double excitations greater than 0.199177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | -0.012638 | | 2 2 | 11 1 | 65 | | 0.004001 | | 3 3 | 5 1 | 74 | | -0.012638 | | 3 3 | 11 1 | 80 | | 0.004001 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282591 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565184 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282591 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282591 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565185 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.003753 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1384 % Double Excitation Contribution : 97.8616 % ||T1||/||T2|| : 0.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.091024 | | 2 2 | 2 1 | 56 | | -0.035494 | | 2 2 | 3 1 | 57 | | -0.029344 | | 3 3 | 1 1 | 70 | | 0.091024 | | 3 3 | 2 1 | 71 | | 0.035494 | | 3 3 | 3 1 | 72 | | 0.029344 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.215006 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.215006 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.561357 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.561356 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.226974 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.226975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.029246 Printed all double excitations greater than 0.197850 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= 0.262339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138406 3.766230 2 0.217932 5.930226 3 0.264941 7.209402 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= 0.264941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138322 3.763937 2 0.217840 5.927727 3 0.264834 7.206496 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= 0.264834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138326 3.764050 2 0.217844 5.927829 3 0.264838 7.206614 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.857677825117037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8409 % Double Excitation Contribution : 99.1591 % ||T1||/||T2|| : 0.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.055079 | | 2 2 | 2 1 | 56 | | -0.022951 | | 3 3 | 1 1 | 70 | | -0.055079 | | 3 3 | 2 1 | 71 | | -0.022951 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400320 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240251 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400320 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208724 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208724 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.018340 Printed all double excitations greater than 0.199157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | -0.012650 | | 2 2 | 11 1 | 65 | | 0.004002 | | 3 3 | 5 1 | 74 | | -0.012650 | | 3 3 | 11 1 | 80 | | 0.004002 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282586 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565173 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282586 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282586 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565174 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.003756 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2834 % Double Excitation Contribution : 97.7166 % ||T1||/||T2|| : 0.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.094404 | | 2 2 | 2 1 | 56 | | -0.036344 | | 3 3 | 1 1 | 70 | | 0.094404 | | 3 3 | 2 1 | 71 | | 0.036344 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.216060 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.216060 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.564748 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.564748 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.217388 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.217387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.030222 Printed all double excitations greater than 0.197703 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= 0.217844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140063 3.811305 2 0.219470 5.972083 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= 0.219470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140002 3.809651 2 0.219415 5.970576 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.903101369240204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8568 % Double Excitation Contribution : 99.1432 % ||T1||/||T2|| : 0.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.055735 | | 2 2 | 2 1 | 56 | | -0.023153 | | 3 3 | 1 1 | 70 | | -0.055735 | | 3 3 | 2 1 | 71 | | -0.023153 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400475 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240062 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400475 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208424 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208424 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.018512 Printed all double excitations greater than 0.199141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | -0.012658 | | 2 2 | 11 1 | 65 | | 0.004003 | | 3 3 | 5 1 | 74 | | -0.012658 | | 3 3 | 11 1 | 80 | | 0.004003 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282583 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565166 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282583 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282583 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565166 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.003758 Printed all double excitations greater than 0.199965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142821 3.886366 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142740 3.884142 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.979776406952539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8810 % Double Excitation Contribution : 99.1190 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.056712 | | 2 2 | 2 1 | 56 | | -0.023454 | | 3 3 | 1 1 | 70 | | -0.056712 | | 3 3 | 2 1 | 71 | | -0.023454 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400751 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.239770 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400751 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.207947 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.207947 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.667951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.018772 Printed all double excitations greater than 0.199117 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.499286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2474233913 6.7327329645 2 0.3131230507 8.5205116373 3 0.4655484530 12.6682178227 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.875092629180656 @@ 1 2 -108.809392969837063 @@ 1 3 -108.656967567537095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6175 % Double Excitation Contribution (+/-): 0.2548 % / 97.1277 % ||T1||/||T2|| : 0.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.148321 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669769 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.032357 Printed all double excitations greater than 0.197365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0885 % Double Excitation Contribution (+/-): 58.4285 % / 37.4830 % ||T1||/||T2|| : 0.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.060679 | | 3 3 | 1 1 | 70 | | 0.060679 | | 5 5 | 1 1 | 85 | | -0.165215 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.314799 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.416824 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.314799 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.416824 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.602491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.040440 Printed all double excitations greater than 0.195869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3794 % Double Excitation Contribution (+/-): 7.0373 % / 8.5832 % ||T1||/||T2|| : 2.3242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.759445 | | 5 5 | 1 1 | 85 | | 0.422779 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.079692 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.113012 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.153956 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.079692 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.113012 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.153956 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.185561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.183717 Printed all double excitations greater than 0.079046 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= 0.465548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135557 3.688700 2 0.249156 6.779868 3 0.315244 8.578223 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= 0.315244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141976 3.863365 2 0.256208 6.971765 3 0.308433 8.392880 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= 0.308433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142247 3.870734 2 0.256504 6.979828 3 0.308769 8.402040 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= 0.308769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142233 3.870368 2 0.256489 6.979433 3 0.308754 8.401613 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.813762407372337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2523 % Double Excitation Contribution (+/-): 0.0627 % / 99.6850 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.031077 | | 2 2 | 5 1 | 59 | | -0.010648 | | 3 3 | 1 1 | 70 | | -0.031077 | | 3 3 | 5 1 | 74 | | 0.010648 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.010047 Printed all double excitations greater than 0.199747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5800 % Double Excitation Contribution (+/-): 0.2171 % / 97.2029 % ||T1||/||T2|| : 0.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.146970 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669787 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.032125 Printed all double excitations greater than 0.197403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5573 % Double Excitation Contribution (+/-): 16.2743 % / 82.1684 % ||T1||/||T2|| : 0.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.076368 | | 2 2 | 2 1 | 56 | | -0.031808 | | 2 2 | 3 1 | 57 | | -0.026870 | | 3 3 | 1 1 | 70 | | 0.076366 | | 3 3 | 2 1 | 71 | | 0.031807 | | 3 3 | 3 1 | 72 | | 0.026869 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.267815 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.221783 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267827 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.221799 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.831963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.024958 Printed all double excitations greater than 0.198437 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= 0.256489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144258 3.925461 2 0.258705 7.039730 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= 0.258705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144173 3.923158 2 0.258613 7.037220 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.863902930466054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2507 % Double Excitation Contribution (+/-): 0.0626 % / 99.6868 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.030942 | | 2 2 | 5 1 | 59 | | -0.010656 | | 3 3 | 1 1 | 70 | | -0.030942 | | 3 3 | 5 1 | 74 | | 0.010656 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.010014 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5690 % Double Excitation Contribution (+/-): 0.2094 % / 97.2216 % ||T1||/||T2|| : 0.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.146586 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669790 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.032056 Printed all double excitations greater than 0.197414 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148322 4.036034 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148178 4.032124 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148183 4.032261 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 -108.974333167125621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2483 % Double Excitation Contribution (+/-): 0.0622 % / 99.6895 % ||T1||/||T2|| : 0.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.030734 | | 2 2 | 5 1 | 59 | | -0.010676 | | 3 3 | 1 1 | 70 | | -0.030734 | | 3 3 | 5 1 | 74 | | 0.010676 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.009965 Printed all double excitations greater than 0.199752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.396157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324240377 6.3245797891 2 0.2732543667 7.4356295586 3 0.3203565945 8.7173463773 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.890091982841000 @@ 2 2 -108.849261653853162 @@ 2 3 -108.802159426020737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8104 % Double Excitation Contribution : 95.1896 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.077525 | | 6 5 | 1 1 | 66 | | -0.196010 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.246121 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727793 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.043865 Printed all double excitations greater than 0.195130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.005447 | | 1 2 | 8 1 | 38 | | 0.006737 | | 2 1 | 5 2 | 20 | | -0.010928 | | 4 3 | 1 1 | 58 | | -0.005447 | | 4 3 | 2 1 | 59 | | -0.006737 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481842 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481843 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5044 % Double Excitation Contribution : 99.4956 % ||T1||/||T2|| : 0.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.019592 | | 2 1 | 1 2 | 16 | | 0.035992 | | 2 1 | 2 2 | 17 | | 0.016375 | | 6 5 | 1 1 | 66 | | 0.051539 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.434263 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816919 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.216176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.014204 Printed all double excitations greater than 0.199495 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= 0.320357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236433 6.433664 2 0.277078 7.539666 3 0.324325 8.825341 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= 0.324325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236231 6.428181 2 0.276884 7.534407 3 0.324126 8.819912 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= 0.324126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236242 6.428481 2 0.276894 7.534672 3 0.324136 8.820186 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.798380150506659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0090 % Double Excitation Contribution : 94.9910 % ||T1||/||T2|| : 0.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.079780 | | 6 5 | 1 1 | 66 | | -0.199940 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.244669 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727476 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.044761 Printed all double excitations greater than 0.194927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.005454 | | 1 2 | 8 1 | 38 | | 0.006793 | | 2 1 | 5 2 | 20 | | -0.010931 | | 4 3 | 1 1 | 58 | | -0.005454 | | 4 3 | 2 1 | 59 | | -0.006793 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481207 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.003483 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5346 % Double Excitation Contribution : 99.4654 % ||T1||/||T2|| : 0.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.020488 | | 2 1 | 1 2 | 16 | | 0.036750 | | 2 1 | 2 2 | 17 | | 0.016476 | | 6 5 | 1 1 | 66 | | 0.053458 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.431639 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.817292 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.218142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.014623 Printed all double excitations greater than 0.199465 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= 0.276894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238590 6.492369 2 0.279140 7.595781 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= 0.279140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238481 6.489393 2 0.279035 7.592926 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= 0.279035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238486 6.489541 2 0.279040 7.593059 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.843476217093965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1263 % Double Excitation Contribution : 94.8737 % ||T1||/||T2|| : 0.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.081070 | | 6 5 | 1 1 | 66 | | -0.202231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243843 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727298 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.547477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.045283 Printed all double excitations greater than 0.194806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||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 | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.005471 | | 1 2 | 8 1 | 38 | | 0.006825 | | 2 1 | 5 2 | 20 | | -0.010934 | | 4 3 | 1 1 | 58 | | -0.005471 | | 4 3 | 2 1 | 59 | | -0.006825 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.480846 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.480846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.003490 Printed all double excitations greater than 0.199970 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240419 6.542137 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240330 6.539711 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.882186069047350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2228 % Double Excitation Contribution : 94.7772 % ||T1||/||T2|| : 0.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.082112 | | 6 5 | 1 1 | 66 | | -0.204093 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243198 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727139 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.546982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.045707 Printed all double excitations greater than 0.194707 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804128789 4.9092841649 2 0.2512640786 6.8372433822 3 0.2690445734 7.3210752565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.942103141602729 @@ 2 2 -108.871251941881781 @@ 2 3 -108.853471447124505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8640 % Double Excitation Contribution (+/-): 1.8441 % / 96.2919 % ||T1||/||T2|| : 0.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.099216 | | 2 1 | 2 2 | 17 | | 0.041146 | | 2 1 | 3 2 | 18 | | 0.035937 | | 6 5 | 1 1 | 66 | | -0.069541 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239950 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640406 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.646221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.027306 Printed all double excitations greater than 0.198127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2212 % Double Excitation Contribution (+/-): 34.0054 % / 56.7733 % ||T1||/||T2|| : 0.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | -0.292437 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.570059 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.598795 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.242845 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.340456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.060733 Printed all double excitations greater than 0.190556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1794 % Double Excitation Contribution (+/-): 0.1364 % / 99.6842 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | -0.020643 | | 1 2 | 8 1 | 38 | | -0.010579 | | 1 2 | 9 1 | 39 | | 0.009354 | | 2 1 | 5 2 | 20 | | -0.021692 | | 4 3 | 1 1 | 58 | | 0.020643 | | 4 3 | 2 1 | 59 | | 0.010579 | | 4 3 | 3 1 | 60 | | 0.009354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.487072 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.487072 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.487072 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.487072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.008471 Printed all double excitations greater than 0.199821 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= 0.269045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183653 4.997446 2 0.255023 6.939524 3 0.272304 7.409779 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= 0.272304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183492 4.993072 2 0.254840 6.934558 3 0.272144 7.405407 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= 0.272144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183500 4.993287 2 0.254849 6.934781 3 0.272152 7.405623 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.850364379480865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8468 % Double Excitation Contribution (+/-): 1.8645 % / 96.2887 % ||T1||/||T2|| : 0.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.101033 | | 2 1 | 2 2 | 17 | | 0.041343 | | 2 1 | 3 2 | 18 | | 0.036145 | | 6 5 | 1 1 | 66 | | -0.065214 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239807 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640252 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.027179 Printed all double excitations greater than 0.198145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5655 % Double Excitation Contribution (+/-): 33.8318 % / 56.6027 % ||T1||/||T2|| : 0.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | -0.297711 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568630 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.597269 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243592 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.061856 Printed all double excitations greater than 0.190194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1810 % Double Excitation Contribution (+/-): 0.1360 % / 99.6830 % ||T1||/||T2|| : 0.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | -0.020805 | | 1 2 | 8 1 | 38 | | -0.010602 | | 1 2 | 9 1 | 39 | | 0.009375 | | 2 1 | 5 2 | 20 | | -0.021712 | | 4 3 | 1 1 | 58 | | 0.020805 | | 4 3 | 2 1 | 59 | | 0.010602 | | 4 3 | 3 1 | 60 | | 0.009375 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486877 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486877 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.486877 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.486877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.008509 Printed all double excitations greater than 0.199819 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= 0.254849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184345 5.016272 2 0.255823 6.961296 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= 0.255823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184297 5.014990 2 0.255774 6.959970 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.866741803371710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8452 % Double Excitation Contribution (+/-): 1.8694 % / 96.2854 % ||T1||/||T2|| : 0.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.101546 | | 2 1 | 2 2 | 17 | | 0.041405 | | 2 1 | 3 2 | 18 | | 0.036210 | | 6 5 | 1 1 | 66 | | -0.064185 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239793 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640198 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027168 Printed all double excitations greater than 0.198146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6541 % Double Excitation Contribution (+/-): 33.7865 % / 56.5594 % ||T1||/||T2|| : 0.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | -0.299042 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568254 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.596916 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243732 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.062142 Printed all double excitations greater than 0.190101 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187641 5.105985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187490 5.101852 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187496 5.102039 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.935019544040529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8334 % Double Excitation Contribution (+/-): 1.8896 % / 96.2770 % ||T1||/||T2|| : 0.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.103319 | | 2 1 | 2 2 | 17 | | 0.041614 | | 2 1 | 3 2 | 18 | | 0.036427 | | 6 5 | 1 1 | 66 | | -0.059905 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239633 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640080 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.644659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.027081 Printed all double excitations greater than 0.198158 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.396157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324240444 6.3245799712 2 0.2732543728 7.4356297255 3 0.3203566010 8.7173465537 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.890091976149634 @@ 3 2 -108.849261647719686 @@ 3 3 -108.802159419538370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8104 % Double Excitation Contribution : 95.1896 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.077525 | | 7 5 | 1 1 | 66 | | -0.196010 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727793 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.246121 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.043865 Printed all double excitations greater than 0.195130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.005447 | | 1 3 | 8 1 | 46 | | 0.006737 | | 3 1 | 5 2 | 20 | | 0.010928 | | 4 2 | 1 1 | 31 | | 0.005447 | | 4 2 | 2 1 | 32 | | 0.006737 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481843 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481843 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5044 % Double Excitation Contribution : 99.4956 % ||T1||/||T2|| : 0.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.019592 | | 3 1 | 1 2 | 16 | | -0.035992 | | 3 1 | 2 2 | 17 | | -0.016375 | | 7 5 | 1 1 | 66 | | -0.051539 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.434263 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.216176 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.816919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.014204 Printed all double excitations greater than 0.199495 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= 0.320357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236433 6.433664 2 0.277078 7.539666 3 0.324325 8.825341 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= 0.324325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236231 6.428181 2 0.276884 7.534407 3 0.324126 8.819912 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= 0.324126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236242 6.428481 2 0.276894 7.534672 3 0.324136 8.820186 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.798380150508308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0090 % Double Excitation Contribution : 94.9910 % ||T1||/||T2|| : 0.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.079780 | | 7 5 | 1 1 | 66 | | -0.199940 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727476 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.244669 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.044761 Printed all double excitations greater than 0.194927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.005454 | | 1 3 | 8 1 | 46 | | 0.006793 | | 3 1 | 5 2 | 20 | | 0.010931 | | 4 2 | 1 1 | 31 | | 0.005454 | | 4 2 | 2 1 | 32 | | 0.006793 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481207 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.003483 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5346 % Double Excitation Contribution : 99.4654 % ||T1||/||T2|| : 0.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.020488 | | 3 1 | 1 2 | 16 | | -0.036750 | | 3 1 | 2 2 | 17 | | -0.016476 | | 7 5 | 1 1 | 66 | | -0.053458 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.431639 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.218142 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.817292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.014623 Printed all double excitations greater than 0.199465 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= 0.276894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238590 6.492369 2 0.279140 7.595781 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= 0.279140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238481 6.489393 2 0.279035 7.592926 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= 0.279035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238486 6.489541 2 0.279040 7.593059 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.843476217093979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1263 % Double Excitation Contribution : 94.8737 % ||T1||/||T2|| : 0.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.081070 | | 7 5 | 1 1 | 66 | | -0.202231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727298 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243843 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.547477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.045283 Printed all double excitations greater than 0.194806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||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 | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.005471 | | 1 3 | 8 1 | 46 | | 0.006825 | | 3 1 | 5 2 | 20 | | 0.010934 | | 4 2 | 1 1 | 31 | | 0.005471 | | 4 2 | 2 1 | 32 | | 0.006825 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.480846 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.480846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.003490 Printed all double excitations greater than 0.199970 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240419 6.542137 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240330 6.539711 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.882186069047364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2228 % Double Excitation Contribution : 94.7772 % ||T1||/||T2|| : 0.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.082112 | | 7 5 | 1 1 | 66 | | -0.204093 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727139 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243198 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.546982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.045707 Printed all double excitations greater than 0.194707 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.356474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791624136 4.8752572712 2 0.2498069393 6.7975926043 3 0.2824926685 7.6870165396 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.943353606972479 @@ 3 2 -108.872709081203794 @@ 3 3 -108.840023352006867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8721 % Double Excitation Contribution (+/-): 1.8350 % / 96.2929 % ||T1||/||T2|| : 0.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.098464 | | 3 1 | 2 2 | 17 | | 0.041063 | | 3 1 | 3 2 | 18 | | 0.035850 | | 7 5 | 1 1 | 66 | | -0.071304 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640451 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.240017 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.646474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.027365 Printed all double excitations greater than 0.198119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0858 % Double Excitation Contribution (+/-): 34.0738 % / 56.8404 % ||T1||/||T2|| : 0.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.290344 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.242542 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.599362 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.570618 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.340874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.060285 Printed all double excitations greater than 0.190698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5728 % Double Excitation Contribution (+/-): 3.1625 % / 96.2647 % ||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 | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.020558 | | 3 1 | 1 2 | 16 | | 0.035074 | | 7 5 | 1 1 | 66 | | 0.057179 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 24 28 1 2 | 64 56 | (-) 18075 | 0.227383 | | 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.651983 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.606680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.015137 Printed all double excitations greater than 0.199426 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= 0.282493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182989 4.979375 2 0.254254 6.918603 3 0.271636 7.391593 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= 0.271636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183525 4.993983 2 0.254875 6.935514 3 0.272176 7.406293 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= 0.272176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183499 4.993259 2 0.254848 6.934766 3 0.272150 7.405566 Converged root to diff. 0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.850366486160922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8481 % Double Excitation Contribution (+/-): 1.8644 % / 96.2875 % ||T1||/||T2|| : 0.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.101062 | | 3 1 | 2 2 | 17 | | 0.041351 | | 3 1 | 3 2 | 18 | | 0.036153 | | 7 5 | 1 1 | 66 | | -0.065264 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640251 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239830 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.027189 Printed all double excitations greater than 0.198143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5591 % Double Excitation Contribution (+/-): 33.8357 % / 56.6052 % ||T1||/||T2|| : 0.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.297599 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243536 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597333 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568662 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.061836 Printed all double excitations greater than 0.190201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1810 % Double Excitation Contribution (+/-): 0.1360 % / 99.6830 % ||T1||/||T2|| : 0.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | -0.020805 | | 1 3 | 8 1 | 46 | | -0.010601 | | 1 3 | 9 1 | 47 | | 0.009373 | | 3 1 | 5 2 | 20 | | 0.021711 | | 4 2 | 1 1 | 31 | | -0.020803 | | 4 2 | 2 1 | 32 | | -0.010601 | | 4 2 | 3 1 | 33 | | -0.009371 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486897 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486888 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.486885 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.486885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.008509 Printed all double excitations greater than 0.199819 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= 0.254848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184345 5.016273 2 0.255823 6.961296 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= 0.255823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184297 5.014985 2 0.255769 6.959833 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.866746850123150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8451 % Double Excitation Contribution (+/-): 1.8696 % / 96.2853 % ||T1||/||T2|| : 0.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.101540 | | 3 1 | 2 2 | 17 | | 0.041404 | | 3 1 | 3 2 | 18 | | 0.036209 | | 7 5 | 1 1 | 66 | | -0.064186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640198 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239790 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027167 Printed all double excitations greater than 0.198146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6513 % Double Excitation Contribution (+/-): 33.7870 % / 56.5617 % ||T1||/||T2|| : 0.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.299004 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243736 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.596919 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568258 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.062133 Printed all double excitations greater than 0.190104 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187642 5.105985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187490 5.101852 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187496 5.102039 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.935019545460449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8334 % Double Excitation Contribution (+/-): 1.8896 % / 96.2770 % ||T1||/||T2|| : 0.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.103319 | | 3 1 | 2 2 | 17 | | 0.041614 | | 3 1 | 3 2 | 18 | | 0.036427 | | 7 5 | 1 1 | 66 | | -0.059905 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640080 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239633 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.644659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.027081 Printed all double excitations greater than 0.198158 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.340334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2150953896 5.8530432877 2 0.2614844554 7.1153539804 3 0.2784041196 7.5757614634 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.907420630947144 @@ 4 2 -108.861031565141758 @@ 4 3 -108.844111900952228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.010998 | | 2 3 | 11 1 | 42 | | -0.003483 | | 3 2 | 5 1 | 21 | | -0.010998 | | 3 2 | 11 1 | 27 | | 0.003483 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491990 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491990 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491990 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003266 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1467 % Double Excitation Contribution : 98.8533 % ||T1||/||T2|| : 0.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.066568 | | 2 3 | 2 1 | 33 | | -0.026076 | | 2 3 | 3 1 | 34 | | -0.021581 | | 3 2 | 1 1 | 17 | | -0.066568 | | 3 2 | 2 1 | 18 | | -0.026076 | | 3 2 | 3 1 | 19 | | -0.021581 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.293545 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.244484 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.585306 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.585306 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.244484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.021417 Printed all double excitations greater than 0.198850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5272 % Double Excitation Contribution : 99.4728 % ||T1||/||T2|| : 0.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.046518 | | 2 3 | 2 1 | 33 | | -0.016182 | | 3 2 | 1 1 | 17 | | -0.046518 | | 3 2 | 2 1 | 18 | | -0.016182 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.625917 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.284754 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.284754 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.625917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.014522 Printed all double excitations greater than 0.199472 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= 0.278404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217363 5.914740 2 0.264253 7.190682 3 0.280938 7.644702 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= 0.280938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217272 5.912266 2 0.264146 7.187771 3 0.280835 7.641922 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= 0.280835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217275 5.912366 2 0.264150 7.187890 3 0.280840 7.642034 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.841676417944171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011009 | | 2 3 | 11 1 | 42 | | -0.003484 | | 3 2 | 5 1 | 21 | | -0.011009 | | 3 2 | 11 1 | 27 | | 0.003484 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491982 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491982 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491982 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003269 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2312 % Double Excitation Contribution : 98.7688 % ||T1||/||T2|| : 0.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.069254 | | 2 3 | 2 1 | 33 | | -0.026752 | | 3 2 | 1 1 | 17 | | -0.069254 | | 3 2 | 2 1 | 18 | | -0.026752 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.290498 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.254442 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.581111 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.581111 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.254442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.022192 Printed all double excitations greater than 0.198765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5145 % Double Excitation Contribution : 99.4855 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.046020 | | 2 3 | 2 1 | 33 | | -0.015871 | | 3 2 | 1 1 | 17 | | -0.046020 | | 3 2 | 2 1 | 18 | | -0.015871 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.621826 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.294865 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.294865 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.621826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.014346 Printed all double excitations greater than 0.199485 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= 0.264150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217868 5.928490 2 0.264862 7.207251 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= 0.264862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217843 5.927804 2 0.264832 7.206438 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.857684292319419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011008 | | 2 3 | 11 1 | 42 | | -0.003484 | | 3 2 | 5 1 | 21 | | -0.011008 | | 3 2 | 11 1 | 27 | | 0.003484 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491981 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491981 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491981 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003269 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2537 % Double Excitation Contribution : 98.7463 % ||T1||/||T2|| : 0.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.069950 | | 2 3 | 2 1 | 33 | | -0.026932 | | 3 2 | 1 1 | 17 | | -0.069950 | | 3 2 | 2 1 | 18 | | -0.026932 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.289741 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.257212 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.579910 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.579910 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.257212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.022394 Printed all double excitations greater than 0.198742 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219470 5.972086 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219415 5.970574 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.903101456139382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011019 | | 2 3 | 11 1 | 42 | | -0.003484 | | 3 2 | 5 1 | 21 | | -0.011019 | | 3 2 | 11 1 | 27 | | 0.003484 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491975 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491975 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491975 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003272 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.351941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1404898480 3.8229232316 2 0.1928806543 5.2485495909 3 0.2980651809 8.1107661581 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982026172523760 @@ 4 2 -108.929635366223707 @@ 4 3 -108.824450839588565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2537 % Double Excitation Contribution (+/-): 0.0628 % / 99.6834 % ||T1||/||T2|| : 0.0504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.031191 | | 2 3 | 5 1 | 36 | | 0.010642 | | 3 2 | 1 1 | 17 | | 0.031191 | | 3 2 | 5 1 | 21 | | 0.010642 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477426 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485843 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485843 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.010075 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7397 % Double Excitation Contribution (+/-): 0.2073 % / 99.0530 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.057012 | | 3 2 | 1 1 | 17 | | 0.057012 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.456675 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500926 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500926 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.456675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.017201 Printed all double excitations greater than 0.199259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4570 % Double Excitation Contribution (+/-): 11.7917 % / 85.7513 % ||T1||/||T2|| : 0.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.097432 | | 2 3 | 2 1 | 33 | | 0.040539 | | 3 2 | 1 1 | 17 | | -0.097432 | | 3 2 | 2 1 | 18 | | -0.040539 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.354584 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.422091 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.226078 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198581 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353222 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.226078 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198581 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353222 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.422091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.031349 Printed all double excitations greater than 0.197528 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= 0.298065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142655 3.881844 2 0.195379 5.316534 3 0.300545 8.178233 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= 0.300545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142557 3.879174 2 0.195267 5.313484 3 0.300434 8.175227 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= 0.300434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142561 3.879293 2 0.195272 5.313619 3 0.300439 8.175352 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.822077356278953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2519 % Double Excitation Contribution (+/-): 0.0627 % / 99.6854 % ||T1||/||T2|| : 0.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.031039 | | 2 3 | 5 1 | 36 | | 0.010649 | | 3 2 | 1 1 | 17 | | 0.031039 | | 3 2 | 5 1 | 21 | | 0.010649 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477533 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485751 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485751 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.010037 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7357 % Double Excitation Contribution (+/-): 0.2028 % / 99.0615 % ||T1||/||T2|| : 0.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.056825 | | 3 2 | 1 1 | 17 | | 0.056825 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.457762 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500155 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500155 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.457762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.017155 Printed all double excitations greater than 0.199263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6067 % Double Excitation Contribution (+/-): 11.7738 % / 85.6195 % ||T1||/||T2|| : 0.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.100796 | | 2 3 | 2 1 | 33 | | 0.041190 | | 3 2 | 1 1 | 17 | | -0.100796 | | 3 2 | 2 1 | 18 | | -0.041190 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.350793 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.421207 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.225854 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198751 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.355244 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.225854 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198751 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.355244 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.421207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.032290 Printed all double excitations greater than 0.197376 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= 0.195272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146519 3.986980 2 0.199811 5.437129 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= 0.199811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146355 3.982522 2 0.199623 5.432023 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= 0.199623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146362 3.982708 2 0.199631 5.432233 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.922885141330511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2494 % Double Excitation Contribution (+/-): 0.0624 % / 99.6883 % ||T1||/||T2|| : 0.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.030828 | | 2 3 | 5 1 | 36 | | 0.010668 | | 3 2 | 1 1 | 17 | | 0.030828 | | 3 2 | 5 1 | 21 | | 0.010668 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477851 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485460 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485460 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.009987 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7302 % Double Excitation Contribution (+/-): 0.1948 % / 99.0749 % ||T1||/||T2|| : 0.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.056558 | | 3 2 | 1 1 | 17 | | 0.056558 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.459737 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498746 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498746 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.459737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.017091 Printed all double excitations greater than 0.199268 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148247 4.033999 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148181 4.032208 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.974335096127916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2484 % Double Excitation Contribution (+/-): 0.0623 % / 99.6893 % ||T1||/||T2|| : 0.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.030742 | | 2 3 | 5 1 | 36 | | 0.010680 | | 3 2 | 1 1 | 17 | | 0.030742 | | 3 2 | 5 1 | 21 | | 0.010680 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477927 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485387 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485387 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.009968 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0495024834 -1.3470310952 2 0.0713807289 1.9423684392 3 0.3071748540 8.3586529708 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.172018503929493 @@ 5 2 -109.051135291631411 @@ 5 3 -108.815341166564650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -1.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2393 % Double Excitation Contribution : 3.7607 % ||T1||/||T2|| : 5.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.683937 | | 7 3 | 1 1 | 73 | | -0.683937 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.039763 | | 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | 0.046590 | | 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.046590 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.039763 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.057177 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7300 % Double Excitation Contribution : 3.2700 % ||T1||/||T2|| : 5.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.694480 | | 7 3 | 1 1 | 73 | | -0.694480 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073727 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2158 % Double Excitation Contribution : 6.7842 % ||T1||/||T2|| : 3.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.942425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.096560 | | 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.063116 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.061069 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.061069 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058509 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.052093 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= 0.307175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066207 1.801580 2 0.105173 2.861896 3 0.337961 9.196391 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= 0.337961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054161 1.473800 2 0.101302 2.756569 3 0.333861 9.084826 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= 0.333861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055832 1.519264 2 0.101833 2.771016 3 0.334412 9.099814 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= 0.334412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055609 1.513207 2 0.101762 2.769089 3 0.334340 9.097845 Converged root to diff. 0.000072 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.788176348573984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5698 % Double Excitation Contribution : 3.4302 % ||T1||/||T2|| : 5.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.230557 | | 6 2 | 1 1 | 57 | | -0.667183 | | 7 3 | 1 1 | 73 | | -0.667183 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060619 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5393 % Double Excitation Contribution : 3.4607 % ||T1||/||T2|| : 5.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.693410 | | 7 3 | 1 1 | 73 | | -0.693410 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073798 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8096 % Double Excitation Contribution : 7.1904 % ||T1||/||T2|| : 3.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.921700 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.102797 | | 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.058644 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.062727 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.062727 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.064298 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.064298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053630 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= 0.101762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124134 3.377870 2 0.125795 3.423052 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= 0.125795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118907 3.235620 2 0.123759 3.367649 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= 0.123759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119362 3.248016 2 0.123935 3.372451 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= 0.123935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119328 3.247081 2 0.123921 3.372051 Converged root to diff. 0.000015 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.998595437428804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5216 % Double Excitation Contribution : 3.4784 % ||T1||/||T2|| : 5.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.357795 | | 6 2 | 1 1 | 57 | | -0.637255 | | 7 3 | 1 1 | 73 | | -0.637255 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061047 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3009 % Double Excitation Contribution : 3.6991 % ||T1||/||T2|| : 5.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692186 | | 7 3 | 1 1 | 73 | | -0.692186 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073486 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038466 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120345 3.274752 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120121 3.268648 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120164 3.269824 Converged root to diff. -0.000043 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.002352189031541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5188 % Double Excitation Contribution : 3.4812 % ||T1||/||T2|| : 5.2655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.359582 | | 6 2 | 1 1 | 57 | | -0.636734 | | 7 3 | 1 1 | 73 | | -0.636734 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061032 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037316 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.206187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0113614734 0.3091614169 2 0.0612461925 1.6665936757 3 0.1922524817 5.2314561459 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.111154547161988 @@ 5 2 -109.061269828021608 @@ 5 3 -108.930263538790101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3406 % Double Excitation Contribution (+/-): 0.1492 % / 0.5102 % ||T1||/||T2|| : 12.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.691377 | | 7 3 | 1 1 | 73 | | 0.691377 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003834 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004337 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003547 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003834 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004337 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003547 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008293 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006715 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004344 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004781 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003264 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008293 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006715 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004344 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004781 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003264 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011292 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003945 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009945 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003761 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006236 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003253 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005840 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003843 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003779 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003779 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009945 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003761 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006648 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004783 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004421 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011292 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003945 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003843 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006236 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003253 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005840 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008365 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003561 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003346 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003346 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005203 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003962 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011653 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006837 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007052 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011653 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007052 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003628 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003542 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003419 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003961 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013564 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005892 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006439 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004382 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003399 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005614 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011789 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003289 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004914 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003705 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011789 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004914 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005614 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006969 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008365 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011653 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003961 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003346 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005203 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003962 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007052 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003561 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011653 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006837 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007052 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003542 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003419 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003628 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003346 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011789 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004914 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005614 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005892 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006439 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004382 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003399 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006969 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003705 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011789 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003289 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004914 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005614 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013564 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006648 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004783 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3827 % Double Excitation Contribution (+/-): 0.1025 % / 0.5148 % ||T1||/||T2|| : 12.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.700639 | | 7 3 | 1 1 | 73 | | -0.700639 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003296 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003296 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007189 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005660 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003978 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005040 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003448 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007189 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005660 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003978 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005040 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003448 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009240 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003341 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004421 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005552 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003976 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005860 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009457 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003417 | | 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003345 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004967 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005905 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005384 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003145 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003673 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003392 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003392 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003673 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005853 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004421 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005552 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003976 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009457 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 | | 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003345 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005905 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005384 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009240 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003341 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003145 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005860 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003417 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004967 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007189 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 | | 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003281 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003847 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011434 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006659 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003415 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006942 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003817 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003549 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003681 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007127 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012214 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005011 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005535 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003347 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003477 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011475 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003166 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004812 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003531 | | 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003159 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004131 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007189 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003681 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003281 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003847 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011434 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006659 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003415 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006942 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003549 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003817 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003531 | | 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003159 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005011 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003477 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003347 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011475 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003166 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004812 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005535 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012214 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004131 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005764 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005567 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003172 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008792 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005702 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006100 | | 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005764 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005567 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003172 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005853 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008792 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005702 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006100 | | 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0887 % Double Excitation Contribution (+/-): 0.1341 % / 0.7772 % ||T1||/||T2|| : 10.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.954478 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022746 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019093 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= 0.192252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011389 0.309901 2 0.062113 1.690171 3 0.192692 5.243406 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= 0.192692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011388 0.309896 2 0.062087 1.689462 3 0.192678 5.243045 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.929837672693566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.1490 % / 0.5100 % ||T1||/||T2|| : 12.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.691288 | | 7 3 | 1 1 | 73 | | 0.691288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003838 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004341 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003549 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003838 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004341 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003549 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008309 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006729 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004353 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004779 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003263 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008309 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006729 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004353 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004779 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003263 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011279 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003940 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009931 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003754 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006216 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003249 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005842 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003845 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003777 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003777 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009931 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003754 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006636 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004980 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004775 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004416 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011279 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003940 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003845 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006216 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003249 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005842 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008367 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003557 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003348 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003348 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005208 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003965 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011649 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006836 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007051 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011649 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007051 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003626 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003541 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003417 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003959 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013570 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005881 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006430 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004374 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003398 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005613 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011786 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003287 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004912 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003703 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011786 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004912 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005613 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006965 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008367 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011649 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003959 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003348 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005208 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003965 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007051 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003557 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011649 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006836 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007051 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003541 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003417 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003626 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003348 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011786 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004912 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005613 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005881 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006430 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004374 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003398 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006965 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003703 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011786 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003287 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004912 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005613 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013570 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006636 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004980 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004775 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3823 % Double Excitation Contribution (+/-): 0.1022 % / 0.5154 % ||T1||/||T2|| : 12.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.700614 | | 7 3 | 1 1 | 73 | | -0.700614 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003301 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003301 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007222 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005679 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003997 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005048 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003453 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007222 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005679 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003997 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005048 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009220 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003333 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004584 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005645 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004055 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005813 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009462 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003415 | | 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003344 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004968 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005904 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005382 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003146 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003672 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003375 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003672 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005815 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004584 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005645 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004055 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009462 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 | | 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003344 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005904 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005382 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009220 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003333 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003146 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005813 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003415 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004968 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007192 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 | | 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003282 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003848 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011433 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006660 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003416 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006943 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003818 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003545 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003685 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007075 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012208 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005021 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005536 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003352 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003478 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011474 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003168 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004813 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 | | 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003158 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004133 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007192 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003685 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003282 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003848 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011433 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006660 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003416 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006943 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003545 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003818 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 | | 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003158 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005021 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003478 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003352 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011474 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003168 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004813 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005536 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007075 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012208 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004133 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005765 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005568 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003173 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008788 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005701 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006101 | | 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005765 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005568 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003173 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005815 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008788 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005701 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006101 | | 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0883 % Double Excitation Contribution (+/-): 0.1340 % / 0.7777 % ||T1||/||T2|| : 10.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.954351 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022792 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 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= 0.062087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011621 0.316234 2 0.069229 1.883813 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= 0.069229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011603 0.315726 2 0.068886 1.874495 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= 0.068886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011603 0.315735 2 0.068903 1.874942 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.053613150322263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3449 % Double Excitation Contribution (+/-): 0.1474 % / 0.5077 % ||T1||/||T2|| : 12.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690511 | | 7 3 | 1 1 | 73 | | 0.690511 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003884 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004366 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003574 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003884 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004366 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003574 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008456 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006814 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004407 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004787 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003257 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008456 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006814 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004407 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004787 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003257 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011239 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003910 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009892 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003726 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005982 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005864 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003871 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003755 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003755 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009892 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003726 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006528 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004925 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004729 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004389 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011239 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003910 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003871 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005982 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005864 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008385 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003519 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003365 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003365 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005250 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003992 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011599 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006811 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003463 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007037 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011599 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007037 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003606 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003522 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003382 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003929 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013457 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003251 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005778 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006363 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004330 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004327 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003392 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005603 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011741 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003280 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004902 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003695 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011741 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004902 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005603 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006935 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004280 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008385 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011599 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003929 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003365 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005250 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003992 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007037 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003519 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011599 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006811 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003463 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007037 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003522 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003382 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003606 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003365 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011741 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004902 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005603 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005778 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006363 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004330 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004327 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003392 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006935 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003695 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011741 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003280 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004902 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005603 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013457 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003251 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004280 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006528 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004925 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004729 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.0997 % / 0.5219 % ||T1||/||T2|| : 12.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.700406 | | 7 3 | 1 1 | 73 | | -0.700406 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003358 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003358 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007493 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005823 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004139 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005117 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003495 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007493 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005823 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004139 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005117 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003495 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009115 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003283 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005863 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006358 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004646 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005371 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009520 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006375 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003405 | | 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003329 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004977 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005906 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005366 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003154 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003656 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003240 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003240 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003656 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005479 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005863 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006358 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004646 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009520 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006375 | | 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003329 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005906 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005366 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009115 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003283 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003154 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005371 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003405 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004977 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007212 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003498 | | 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003290 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003854 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011421 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006665 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003422 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006947 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003828 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003507 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003712 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006621 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012249 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005092 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005541 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003396 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003482 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011458 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003183 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004811 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003538 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004143 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007212 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003712 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003290 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003854 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003498 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011421 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006665 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003422 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006947 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003507 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003828 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003538 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005092 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003482 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003396 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011458 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003183 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004811 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005541 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006621 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012249 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005769 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005571 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003179 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003823 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003182 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008771 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005694 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005574 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006102 | | 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003313 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005769 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005571 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003179 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003823 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003182 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005479 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008771 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005694 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005574 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006102 | | 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003154 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.011603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011717 0.318849 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.011717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011717 0.318846 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.110798645460278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3468 % Double Excitation Contribution (+/-): 0.1467 % / 0.5066 % ||T1||/||T2|| : 12.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690216 | | 7 3 | 1 1 | 73 | | 0.690216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003901 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004370 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003901 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004370 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003581 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008508 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006845 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004428 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004790 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003256 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008508 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006845 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004428 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004790 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003256 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011215 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003894 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009869 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003711 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005885 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005870 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003879 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003743 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003743 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009869 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003711 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006481 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004900 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004707 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004376 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011215 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003894 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003879 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005885 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005870 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003233 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003233 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008389 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003504 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003370 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003370 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005263 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.004000 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011579 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006802 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003459 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007031 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011579 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007031 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003599 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003514 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003369 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003916 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013405 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003240 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005734 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006336 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004310 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004314 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003387 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005600 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011723 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003277 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004898 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003690 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011723 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004898 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005600 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004277 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008389 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011579 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003916 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003370 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005263 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.004000 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007031 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003504 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011579 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006802 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003459 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007031 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003514 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003369 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003599 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003370 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011723 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004898 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005600 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005734 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006336 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004310 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004314 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003387 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006921 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003690 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011723 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003277 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004898 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005600 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013405 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003240 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004277 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006481 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004900 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004707 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003233 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055034135 2.8708939207 2 0.2004095376 5.4534209269 3 0.4563796589 12.4187222444 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017012607010315 @@ 6 2 -108.922106482930118 @@ 6 3 -108.666136361609617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4297 % Double Excitation Contribution : 3.5703 % ||T1||/||T2|| : 5.1970 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 | | 0.976970 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.057584 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4242 % Double Excitation Contribution : 3.5758 % ||T1||/||T2|| : 5.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968647 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049245 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.048241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0265 % Double Excitation Contribution : 64.9735 % ||T1||/||T2|| : 0.7342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.570381 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.595398 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.251028 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.175685 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.118366 Printed all double excitations greater than 0.161212 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= 0.456380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113579 3.090638 2 0.207726 5.652512 3 0.460631 12.534398 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= 0.460631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113096 3.077506 2 0.207282 5.640417 3 0.460368 12.527243 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= 0.460368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113125 3.078277 2 0.207308 5.641127 3 0.460388 12.527793 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.662128097593012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2807 % Double Excitation Contribution : 3.7193 % ||T1||/||T2|| : 5.0879 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 | | 0.976131 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.062808 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3860 % Double Excitation Contribution : 3.6140 % ||T1||/||T2|| : 5.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968132 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049809 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.047840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0247 % Double Excitation Contribution : 63.9753 % ||T1||/||T2|| : 0.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.578269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.590439 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.246079 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.174034 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.120041 Printed all double excitations greater than 0.159969 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= 0.207308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134737 3.666376 2 0.227949 6.202814 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= 0.227949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133382 3.629502 2 0.226611 6.166390 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= 0.226611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133467 3.631824 2 0.226698 6.168780 Converged root to diff. -0.000088 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.895817532597533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8262 % Double Excitation Contribution : 4.1738 % ||T1||/||T2|| : 4.7916 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 | | 0.973480 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076244 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.041588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2667 % Double Excitation Contribution : 3.7333 % ||T1||/||T2|| : 5.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.966492 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.050921 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.046510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038643 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139180 3.787276 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138855 3.778450 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138873 3.778930 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.983642906712674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6936 % Double Excitation Contribution : 4.3064 % ||T1||/||T2|| : 4.7140 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 | | 0.972669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079692 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.042769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041504 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0744127550 2.0248740658 2 0.1695185322 4.6128339107 3 0.4794041041 13.0452492691 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.048103265549088 @@ 6 2 -108.952997488314935 @@ 6 3 -108.643111916404678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.1892 % / 0.7600 % ||T1||/||T2|| : 10.2156 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 | | 0.981911 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.021342 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0742 % Double Excitation Contribution (+/-): 0.1313 % / 0.7945 % ||T1||/||T2|| : 10.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.970893 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8348 % Double Excitation Contribution (+/-): 7.8502 % / 73.3150 % ||T1||/||T2|| : 0.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.150315 | | 5 2 | 2 1 | 34 | | -0.115271 | | 6 1 | 1 1 | 1 | | -0.367550 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.623054 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.215618 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.495196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.086798 Printed all double excitations greater than 0.180184 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= 0.479404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080473 2.189789 2 0.174992 4.761783 3 0.484413 13.181547 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= 0.484413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080000 2.176904 2 0.174565 4.750144 3 0.484013 13.170670 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= 0.484013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080036 2.177902 2 0.174598 4.751046 3 0.484050 13.171683 Converged root to diff. -0.000037 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.638465564657977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0402 % Double Excitation Contribution (+/-): 0.1844 % / 0.7753 % ||T1||/||T2|| : 10.1582 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 | | 0.981578 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.022611 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.019655 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.1293 % / 0.7974 % ||T1||/||T2|| : 10.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.970476 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5401 % Double Excitation Contribution (+/-): 7.1450 % / 70.3148 % ||T1||/||T2|| : 0.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.152591 | | 5 2 | 2 1 | 34 | | -0.116944 | | 6 1 | 1 1 | 1 | | -0.415531 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.600875 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.205147 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.497835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.094953 Printed all double excitations greater than 0.176023 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= 0.174598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100822 2.743510 2 0.194369 5.289063 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= 0.194369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099853 2.717145 2 0.193417 5.263156 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= 0.193417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099900 2.718408 2 0.193462 5.264372 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.929053895447566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.1680 % / 0.8363 % ||T1||/||T2|| : 9.9284 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 | | 0.980246 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.026756 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0689 % Double Excitation Contribution (+/-): 0.1227 % / 0.8084 % ||T1||/||T2|| : 10.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.968804 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.026651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019299 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104170 2.834616 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103992 2.829772 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104000 2.829974 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.018516376778635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1646 % / 0.8488 % ||T1||/||T2|| : 9.8830 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 | | 0.979934 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027490 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055034135 2.8708939207 2 0.2004095376 5.4534209269 3 0.4563796589 12.4187222444 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017012607010329 @@ 7 2 -108.922106482930118 @@ 7 3 -108.666136361609631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4297 % Double Excitation Contribution : 3.5703 % ||T1||/||T2|| : 5.1970 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 | | 0.976970 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.057584 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4242 % Double Excitation Contribution : 3.5758 % ||T1||/||T2|| : 5.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968647 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049245 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.048241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0265 % Double Excitation Contribution : 64.9735 % ||T1||/||T2|| : 0.7342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.570381 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.251028 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.595398 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.175685 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.118366 Printed all double excitations greater than 0.161212 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= 0.456380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113579 3.090638 2 0.207726 5.652512 3 0.460631 12.534398 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= 0.460631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113096 3.077506 2 0.207282 5.640417 3 0.460368 12.527243 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= 0.460368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113125 3.078277 2 0.207308 5.641127 3 0.460388 12.527793 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.662128097593040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2807 % Double Excitation Contribution : 3.7193 % ||T1||/||T2|| : 5.0879 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 | | 0.976131 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.062808 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3860 % Double Excitation Contribution : 3.6140 % ||T1||/||T2|| : 5.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968132 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049809 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.047840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0247 % Double Excitation Contribution : 63.9753 % ||T1||/||T2|| : 0.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.578269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.246079 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.590439 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.174034 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.120041 Printed all double excitations greater than 0.159969 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= 0.207308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134737 3.666376 2 0.227949 6.202814 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= 0.227949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133382 3.629502 2 0.226611 6.166390 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= 0.226611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133467 3.631824 2 0.226698 6.168780 Converged root to diff. -0.000088 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.895817532597533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8262 % Double Excitation Contribution : 4.1738 % ||T1||/||T2|| : 4.7916 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 | | 0.973480 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076244 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2667 % Double Excitation Contribution : 3.7333 % ||T1||/||T2|| : 5.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.966492 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.050921 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.046510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038643 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139180 3.787276 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138855 3.778450 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138873 3.778930 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.983642906712689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6936 % Double Excitation Contribution : 4.3064 % ||T1||/||T2|| : 4.7140 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 | | 0.972669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079692 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.042769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041504 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0744127550 2.0248740658 2 0.1695185322 4.6128339107 3 0.4794041041 13.0452492691 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.048103265549102 @@ 7 2 -108.952997488314935 @@ 7 3 -108.643111916404692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.1892 % / 0.7600 % ||T1||/||T2|| : 10.2156 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 | | 0.981911 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.021342 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0742 % Double Excitation Contribution (+/-): 0.1313 % / 0.7945 % ||T1||/||T2|| : 10.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.970893 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8348 % Double Excitation Contribution (+/-): 7.8502 % / 73.3150 % ||T1||/||T2|| : 0.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.150315 | | 5 3 | 2 1 | 42 | | -0.115271 | | 7 1 | 1 1 | 1 | | -0.367550 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.215618 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.623054 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.495196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.086798 Printed all double excitations greater than 0.180184 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= 0.479404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080473 2.189789 2 0.174992 4.761783 3 0.484413 13.181547 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= 0.484413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080000 2.176904 2 0.174565 4.750144 3 0.484013 13.170670 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= 0.484013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080036 2.177902 2 0.174598 4.751046 3 0.484050 13.171683 Converged root to diff. -0.000037 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.638465564657992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0402 % Double Excitation Contribution (+/-): 0.1844 % / 0.7753 % ||T1||/||T2|| : 10.1582 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 | | 0.981578 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.022611 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.019655 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.1293 % / 0.7974 % ||T1||/||T2|| : 10.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.970476 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5401 % Double Excitation Contribution (+/-): 7.1450 % / 70.3148 % ||T1||/||T2|| : 0.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.152591 | | 5 3 | 2 1 | 42 | | -0.116944 | | 7 1 | 1 1 | 1 | | -0.415531 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.205147 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.600875 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.497835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.094953 Printed all double excitations greater than 0.176023 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= 0.174598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100822 2.743510 2 0.194369 5.289063 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= 0.194369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099853 2.717145 2 0.193417 5.263156 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= 0.193417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099900 2.718408 2 0.193462 5.264372 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.929053895447566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.1680 % / 0.8363 % ||T1||/||T2|| : 9.9284 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 | | 0.980246 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.026756 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0689 % Double Excitation Contribution (+/-): 0.1227 % / 0.8084 % ||T1||/||T2|| : 10.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.968804 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.026651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019299 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104170 2.834616 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103992 2.829772 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104000 2.829974 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.018516376778649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1646 % / 0.8488 % ||T1||/||T2|| : 9.8830 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 | | 0.979934 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027490 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.669395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0020942847 0.0569883844 2 0.0330707727 0.8999015027 3 0.6051642653 16.4673573328 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.120421735871759 @@ 8 2 -109.089445247804008 @@ 8 3 -108.517351755241378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7781 % Double Excitation Contribution : 2.2219 % ||T1||/||T2|| : 6.6337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.698102 | | 7 2 | 1 1 | 17 | | 0.698102 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006428 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006428 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010427 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007205 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006158 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011021 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007761 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006021 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011021 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011306 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006273 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008306 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006106 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006073 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011021 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011306 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006273 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007761 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006021 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008306 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006106 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006073 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010427 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007205 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006158 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011021 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013268 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020895 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007345 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006271 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013148 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020895 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013148 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006845 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007908 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.007003 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006307 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021644 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006307 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021644 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009341 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010530 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010530 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009341 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007552 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013268 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007345 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006271 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020895 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013148 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020895 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013148 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007908 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.007003 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006845 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021644 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006307 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006307 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021644 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009341 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010530 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009341 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010530 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007552 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010427 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007205 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006852 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011021 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.020387 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008480 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.007827 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008272 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012648 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008358 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006627 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007169 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006806 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.010284 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011021 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024516 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006803 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011306 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007060 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006329 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009053 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007763 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006158 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006273 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.021099 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012103 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006803 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010427 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007205 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.007827 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011021 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.021099 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006852 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008358 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012103 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008272 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.010284 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011021 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024516 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006803 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011306 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007060 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006329 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.007763 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006158 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006273 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.020387 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008480 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012648 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006806 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006803 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006627 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009053 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.005962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7418 % Double Excitation Contribution : 3.2582 % ||T1||/||T2|| : 5.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694857 | | 7 2 | 1 1 | 17 | | 0.694857 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073038 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8601 % Double Excitation Contribution : 31.1399 % ||T1||/||T2|| : 1.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.582703 | | 7 2 | 2 1 | 18 | | 0.582710 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.222845 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135905 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.222843 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135906 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225826 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.165964 Printed all double excitations greater than 0.111606 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= 0.605164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023189 0.630992 2 0.052027 1.415718 3 0.609777 16.592886 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= 0.609777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021829 0.593996 2 0.050801 1.382365 3 0.609462 16.584303 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= 0.609462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021920 0.596483 2 0.050884 1.384625 3 0.609482 16.584852 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.513033922849999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution : 2.1396 % ||T1||/||T2|| : 6.7629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.698223 | | 7 2 | 1 1 | 17 | | 0.698223 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006623 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006623 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010527 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007252 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006206 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010891 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008131 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006159 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010891 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011415 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006316 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008840 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006269 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006173 | | 1 3 5 2 | 12 12 1 1 | 100 28 | 3205 | -0.005885 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010891 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011415 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006316 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008131 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006159 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006269 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006173 | | 6 2 2 3 | 3 5 1 1 | 59 36 | 4084 | 0.005885 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010527 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007252 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006206 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010891 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013425 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021091 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 7552 | 0.005979 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007416 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006299 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013235 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021091 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006915 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007847 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006917 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | -0.005979 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006309 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006312 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021829 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006312 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021829 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009395 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010607 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010607 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009395 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007611 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013425 | | 7 2 1 1 | 6 2 1 2 | 6 17 | 14267 | 0.005979 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | 0.005979 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007416 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006299 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021091 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021091 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013235 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007847 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006917 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006915 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021829 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006309 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006312 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006312 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021829 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009395 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010607 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009395 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010607 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007611 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010527 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007252 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010891 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.015575 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008327 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013114 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008437 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006652 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007355 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006836 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009794 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010891 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.022970 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006433 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011415 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007086 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006401 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009141 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006860 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006206 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006316 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.017278 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012405 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006939 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010527 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007252 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010891 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.017278 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008437 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012405 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008327 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009794 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010891 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.022970 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006433 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011415 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007086 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006401 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.006860 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006206 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006316 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.015575 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013114 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006836 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006939 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006652 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009141 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.005851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7677 % Double Excitation Contribution : 3.2323 % ||T1||/||T2|| : 5.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694811 | | 7 2 | 1 1 | 17 | | 0.694811 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073426 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7736 % Double Excitation Contribution : 31.2264 % ||T1||/||T2|| : 1.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.582151 | | 7 2 | 2 1 | 18 | | 0.582153 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.226244 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135182 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.226243 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135183 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225737 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.165860 Printed all double excitations greater than 0.111761 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= 0.050884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107792 2.933183 2 0.129846 3.533286 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= 0.129846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100920 2.746166 2 0.123408 3.358105 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= 0.123408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101516 2.762389 2 0.123966 3.373284 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= 0.123966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101466 2.761040 2 0.123919 3.372018 Converged root to diff. 0.000047 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.998596634796215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6319 % Double Excitation Contribution : 2.3681 % ||T1||/||T2|| : 6.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.696324 | | 7 2 | 1 1 | 17 | | 0.696324 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007974 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008494 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007974 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008494 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007635 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007635 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010848 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007402 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006386 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.022504 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009452 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010195 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010426 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009709 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006748 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016464 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012655 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009809 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010426 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011757 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006457 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011201 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006974 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006523 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.022504 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009452 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010195 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010426 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011757 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006457 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009709 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006748 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011201 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006974 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006523 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010848 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007402 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006386 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016464 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012655 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009809 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010426 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014014 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021726 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007678 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006377 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013535 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021726 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013535 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007129 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007389 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006351 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009105 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006498 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006498 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006261 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022410 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006261 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022410 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009571 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010883 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010883 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009571 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007817 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014014 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007678 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006377 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021726 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013535 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021726 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013535 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007389 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006351 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007129 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022410 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009105 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006261 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006498 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006261 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006498 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022410 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009571 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010883 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009571 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010883 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007817 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010848 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007402 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010426 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008414 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014928 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006663 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008046 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006868 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007020 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010426 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015481 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011757 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007070 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006577 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009463 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006386 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006457 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009030 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013436 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007391 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010848 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007402 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010426 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009030 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013436 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008414 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007020 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010426 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015481 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011757 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007070 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006577 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006386 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006457 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014928 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006868 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007391 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006663 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009463 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.006155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3008 % Double Excitation Contribution : 3.6992 % ||T1||/||T2|| : 5.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.692186 | | 7 2 | 1 1 | 17 | | 0.692186 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073486 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038466 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103497 2.816307 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103319 2.811464 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103335 2.811879 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.019181356508980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6157 % Double Excitation Contribution : 2.3843 % ||T1||/||T2|| : 6.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.696230 | | 7 2 | 1 1 | 17 | | 0.696230 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008087 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008556 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008087 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008556 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007660 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007660 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010852 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007404 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006390 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.023013 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009702 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010402 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010416 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009747 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006761 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016859 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012877 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009990 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010416 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011761 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006460 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011262 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006990 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006531 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.023013 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009702 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010402 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010416 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011761 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006460 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009747 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006761 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011262 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006990 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006531 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010852 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007404 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006390 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016859 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012877 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009990 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010416 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014025 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021734 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007682 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006378 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013540 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021734 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013540 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007132 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007369 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006329 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009182 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006529 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006529 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006257 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022416 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006257 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022416 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009574 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010888 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010888 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009574 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007818 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014025 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007682 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006378 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021734 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013540 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021734 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013540 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007369 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006329 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007132 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022416 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009182 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006257 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006529 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006257 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006529 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022416 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009574 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010888 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009574 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010888 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007818 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010852 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007404 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010416 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008412 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014970 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006660 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008061 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006865 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006941 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010416 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015284 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011761 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007065 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006576 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009468 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006390 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006460 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009259 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013455 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007399 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010852 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007404 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010416 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009259 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013455 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008412 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006941 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010416 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015284 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011761 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007065 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006576 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006390 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006460 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014970 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006865 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007399 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006660 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009468 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.006176 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.673193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0071335277 0.1941131639 2 0.0398943569 1.0855806729 3 0.5902523325 16.0615830008 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.115382492796485 @@ 8 2 -109.082621663647146 @@ 8 3 -108.532263688017110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.1239 % / 0.4970 % ||T1||/||T2|| : 12.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.701796 | | 7 2 | 1 1 | 17 | | 0.701796 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005147 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004503 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005147 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004503 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004555 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004555 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005070 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003507 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006329 | | 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003245 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005070 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003507 | | 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003245 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008164 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006329 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003861 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003683 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006990 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011330 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003415 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003778 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006864 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003406 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006557 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003352 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003714 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003360 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003745 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003215 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.010349 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011568 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004388 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003462 | | 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003191 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003911 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005527 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003418 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011404 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004785 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005466 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004014 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006990 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003406 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003215 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003778 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006557 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003352 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011330 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006864 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003745 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003714 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003360 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003415 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011404 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004388 | | 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003191 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003418 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003911 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003462 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005527 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004785 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005466 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.010349 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011568 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004014 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005670 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005472 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003767 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.003560 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003704 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006818 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004275 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003994 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003557 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004221 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003276 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005797 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.009074 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006017 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003723 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003400 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004862 | | 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003264 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012174 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003686 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005670 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005472 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003767 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003683 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005797 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012174 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003560 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004275 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003686 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004221 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003276 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009074 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006017 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003723 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003400 | | 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003264 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008164 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003704 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003861 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006818 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003557 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004862 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9627 % Double Excitation Contribution (+/-): 0.1374 % / 0.8999 % ||T1||/||T2|| : 9.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.701554 | | 7 2 | 1 1 | 17 | | 0.701554 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038470 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4129 % Double Excitation Contribution (+/-): 0.8594 % / 92.7277 % ||T1||/||T2|| : 0.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | -0.147133 | | 7 2 | 2 1 | 18 | | -0.147133 | | 8 1 | 1 2 | 9 | | -0.128372 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.656165 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.656165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.050647 Printed all double excitations greater than 0.193481 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= 0.590252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022733 0.618609 2 0.054928 1.494678 3 0.597064 16.246929 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= 0.597064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021616 0.588213 2 0.053842 1.465110 3 0.596532 16.232452 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= 0.596532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021699 0.590464 2 0.053923 1.467317 3 0.596572 16.233552 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.525943944828427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.1179 % / 0.4950 % ||T1||/||T2|| : 12.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.701563 | | 7 2 | 1 1 | 17 | | 0.701563 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005659 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004798 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003158 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005659 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004798 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003158 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004673 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003220 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004673 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003220 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005194 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003547 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007665 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003551 | | 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003257 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005194 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003547 | | 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003257 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007586 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007665 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003658 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003515 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003551 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007047 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011378 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003494 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003799 | | 6 3 1 1 | 8 7 2 2 | 24 22 | (-) 7977 | 0.003143 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006889 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003436 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006590 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003370 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003744 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003377 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003703 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003233 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009559 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011775 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004551 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003483 | | 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003187 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003659 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005547 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003437 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011444 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004797 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005488 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004049 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007047 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003436 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003233 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003799 | | 7 2 1 1 | 8 7 2 2 | 24 22 | (-) 14700 | 0.003143 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006590 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003370 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011378 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006889 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003703 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003744 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003377 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003494 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011444 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004551 | | 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003187 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003437 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003659 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003483 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005547 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004797 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005488 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.009559 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011775 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004049 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005702 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005505 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003147 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003783 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006904 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004268 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004040 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003559 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004040 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005766 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.008274 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006048 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003718 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003415 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004893 | | 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003278 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010781 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003751 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005702 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005505 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003147 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003783 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003515 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005766 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010781 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004268 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003751 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004040 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.008274 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006048 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003718 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003415 | | 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003278 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007586 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003658 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006904 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003559 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004893 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9647 % Double Excitation Contribution (+/-): 0.1315 % / 0.9038 % ||T1||/||T2|| : 9.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.701338 | | 7 2 | 1 1 | 17 | | 0.701338 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038351 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6768 % Double Excitation Contribution (+/-): 0.8602 % / 92.4630 % ||T1||/||T2|| : 0.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | -0.150486 | | 7 2 | 2 1 | 18 | | -0.150486 | | 8 1 | 1 2 | 9 | | -0.130439 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.654546 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.654546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.051679 Printed all double excitations greater than 0.193208 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= 0.053923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069627 1.894641 2 0.101964 2.774578 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= 0.101964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067213 1.828966 2 0.099469 2.706680 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= 0.099469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067347 1.832593 2 0.099599 2.710215 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= 0.099599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067340 1.832414 2 0.099592 2.710031 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.022924196796751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3792 % Double Excitation Contribution (+/-): 0.1003 % / 0.5205 % ||T1||/||T2|| : 12.6523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.700456 | | 7 2 | 1 1 | 17 | | 0.700456 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003346 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003346 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007435 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005792 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004107 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007435 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005792 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004107 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005103 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003485 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005103 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003485 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005517 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003649 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011645 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005290 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005436 | | 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003232 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005517 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003649 | | 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003232 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005560 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011645 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005290 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005436 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007207 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011426 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003706 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003853 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006946 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006665 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003421 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003826 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003516 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003288 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006726 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012245 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005078 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003386 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003537 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003179 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003482 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011464 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005540 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004141 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007207 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003288 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003853 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006665 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003421 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011426 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006946 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003516 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003826 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003706 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011464 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005078 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003386 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003482 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003537 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003179 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005540 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006726 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012245 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004141 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005768 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005570 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003178 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003822 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007026 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004178 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004113 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003525 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003272 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005696 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005471 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003660 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003409 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004975 | | 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003152 | | 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003180 | | 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003312 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006279 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003875 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005768 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005570 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003178 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003822 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005696 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006279 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004178 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003875 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003272 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005471 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003660 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003409 | | 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003180 | | 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003312 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005560 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007026 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003525 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004975 | | 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003152 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.1146 % / 0.9349 % ||T1||/||T2|| : 9.7102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.700338 | | 7 2 | 1 1 | 17 | | 0.700338 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037135 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020489 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068974 1.876873 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068895 1.874740 Converged root to diff. 0.000078 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.053620606012345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3782 % Double Excitation Contribution (+/-): 0.0998 % / 0.5220 % ||T1||/||T2|| : 12.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.700406 | | 7 2 | 1 1 | 17 | | 0.700406 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003356 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003356 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007496 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005829 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004141 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007496 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005829 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004141 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005117 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003495 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005117 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003495 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003219 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005522 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003650 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011767 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005367 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005499 | | 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003227 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003219 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005522 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003650 | | 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003227 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005489 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011767 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005367 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005499 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007212 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011423 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003710 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003854 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006947 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006666 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003422 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003828 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003510 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003291 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006624 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012244 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005096 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003394 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003539 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003183 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003483 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011460 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005541 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004144 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007212 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003291 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003854 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006666 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003422 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011423 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006947 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003510 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003828 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003710 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011460 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005096 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003394 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003483 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003539 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003183 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005541 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006624 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012244 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004144 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005769 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005571 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003179 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003823 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007023 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004172 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004111 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003522 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003237 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005376 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003656 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003405 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004978 | | 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003154 | | 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003182 | | 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003313 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006116 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003876 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005769 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005571 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003179 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003823 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006116 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004172 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003876 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003237 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005376 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003656 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003405 | | 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003182 | | 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003313 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005489 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007023 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003522 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004978 | | 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003154 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003154 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4858660686 Total MP2 energy: -109.2349648929 Total CC2 energy: -109.3195307051 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5419320 | 14.74672 | 118940.321 | 81.36 | | ^1Ag | 2 | 0.5510522 | 14.99489 | 120941.979 | 84.82 | | ^1Ag | 3 | 0.5878252 | 15.99554 | 129012.721 | 57.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5014549 | 13.64528 | 110056.622 | 93.73 | | ^3Ag | 2 | 0.5401475 | 14.69816 | 118548.672 | 95.99 | | ^3Ag | 3 | 0.6094729 | 16.58460 | 133763.832 | 86.24 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4455076 | 12.12288 | 97777.618 | 70.00 | | ^1B3u | 2 | 0.5881885 | 16.00542 | 129092.445 | 93.20 | | ^1B3u | 3 | 0.6341246 | 17.25541 | 139174.254 | 87.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4082630 | 11.10940 | 89603.363 | 92.45 | | ^3B3u | 2 | 0.5726697 | 15.58314 | 125686.478 | 97.77 | | ^3B3u | 3 | 0.6182718 | 16.82403 | 135694.973 | 93.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4455076 | 12.12288 | 97777.619 | 70.00 | | ^1B2u | 2 | 0.5881885 | 16.00542 | 129092.453 | 93.20 | | ^1B2u | 3 | 0.6341243 | 17.25540 | 139174.190 | 87.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4082613 | 11.10935 | 89602.989 | 92.45 | | ^3B2u | 2 | 0.5726697 | 15.58313 | 125686.467 | 97.77 | | ^3B2u | 3 | 0.6182726 | 16.82405 | 135695.149 | 93.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6067494 | 16.51049 | 133166.097 | 50.90 | | ^1B1g | 2 | 0.6154657 | 16.74767 | 135079.098 | 51.65 | | ^1B1g | 3 | 0.7419812 | 20.19034 | 162846.048 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6141151 | 16.71092 | 134782.680 | 82.74 | | ^3B1g | 2 | 0.6144930 | 16.72121 | 134865.632 | 80.10 | | ^3B1g | 3 | 0.7425114 | 20.20476 | 162962.420 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3168541 | 8.62204 | 69541.442 | 96.20 | | ^1B1u | 2 | 0.3486065 | 9.48606 | 76510.272 | 94.66 | | ^1B1u | 3 | 0.4095991 | 11.14576 | 89896.620 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1861076 | 5.06425 | 40845.899 | 99.14 | | ^3B1u | 2 | 0.2385762 | 6.49199 | 52361.420 | 99.09 | | ^3B1u | 3 | 0.3171457 | 8.62997 | 69605.434 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 | | ^1B2g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 | | ^1B2g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 | | ^3B2g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 | | ^3B2g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 | | ^1B3g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 | | ^1B3g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 | | ^3B3g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 | | ^3B3g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2835916 | 7.71692 | 62241.166 | 96.85 | | ^1Au | 2 | 0.3168544 | 8.62205 | 69541.503 | 96.20 | | ^1Au | 3 | 0.7545783 | 20.53312 | 165610.797 | 89.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2385740 | 6.49193 | 52360.936 | 99.09 | | ^3Au | 2 | 0.2799970 | 7.61911 | 61452.241 | 98.82 | | ^3Au | 3 | 0.7534083 | 20.50128 | 165354.008 | 97.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7775987225 2 ^1Ag -108.7684784979 3 ^1Ag -108.7317054905 1 ^3Ag -108.8180758325 2 ^3Ag -108.7793832065 3 ^3Ag -108.7100578381 1 ^1B3u -108.8740230947 2 ^1B3u -108.7313422395 3 ^1B3u -108.6854061395 1 ^3B3u -108.9112677392 2 ^3B3u -108.7468609707 3 ^3B3u -108.7012589114 1 ^1B2u -108.8740230869 2 ^1B2u -108.7313422071 3 ^1B2u -108.6854064299 1 ^3B2u -108.9112694427 2 ^3B2u -108.7468610198 3 ^3B2u -108.7012581066 1 ^1B1g -108.7127813158 2 ^1B1g -108.7040650454 3 ^1B1g -108.5775495079 1 ^3B1g -108.7054156247 2 ^3B1g -108.7050376640 3 ^3B1g -108.5770192813 1 ^1B1u -109.0026765798 2 ^1B1u -108.9709242545 3 ^1B1u -108.9099315624 1 ^3B1u -109.1334230929 2 ^3B1u -109.0809545212 3 ^3B1u -109.0023850104 1 ^1B2g -109.0497903355 2 ^1B2g -108.9168597138 3 ^1B2g -108.7109274429 1 ^3B2g -109.0836631077 2 ^3B2g -108.9580348419 3 ^3B2g -108.7160944992 1 ^1B3g -109.0497903355 2 ^1B3g -108.9168597138 3 ^1B3g -108.7109274429 1 ^3B3g -109.0836631077 2 ^3B3g -108.9580348419 3 ^3B3g -108.7160944992 1 ^1Au -109.0359390846 2 ^1Au -109.0026763009 3 ^1Au -108.5649523862 1 ^3Au -109.0809567247 2 ^3Au -109.0395336903 3 ^3Au -108.5661224038 Total SCF energy: -108.4858660686 Total RSTAR energy: -109.3195307051 Total CCSD energy: -109.0425043416 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1954210 | 5.31768 | 42889.954 | 1.15 | | ^1Ag | 2 | 0.2629968 | 7.15651 | 57721.116 | 0.04 | | ^1Ag | 3 | 0.3216192 | 8.75170 | 70587.249 | 6.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3409865 | 9.27872 | 74837.892 | 3.44 | | ^3Ag | 2 | 0.3899522 | 10.61114 | 85584.614 | 5.56 | | ^3Ag | 3 | 0.4992858 | 13.58626 | 109580.575 | 95.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3100924 | 8.43804 | 68057.415 | 10.50 | | ^1B3u | 2 | 0.3418500 | 9.30221 | 75027.394 | 0.03 | | ^1B3u | 3 | 0.3961568 | 10.77997 | 86946.364 | 3.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 | | ^3B3u | 2 | 0.3275292 | 8.91252 | 71884.356 | 28.54 | | ^3B3u | 3 | 0.3329226 | 9.05928 | 73068.056 | 0.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3100925 | 8.43805 | 68057.445 | 10.50 | | ^1B2u | 2 | 0.3418500 | 9.30221 | 75027.399 | 0.03 | | ^1B2u | 3 | 0.3961567 | 10.77997 | 86946.338 | 3.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 | | ^3B2u | 2 | 0.3275292 | 8.91252 | 71884.348 | 28.54 | | ^3B2u | 3 | 0.3564740 | 9.70015 | 78237.005 | 5.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2629966 | 7.15650 | 57721.077 | 0.03 | | ^1B1g | 2 | 0.3216197 | 8.75172 | 70587.354 | 3.38 | | ^1B1g | 3 | 0.3403343 | 9.26097 | 74694.744 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1973265 | 5.36953 | 43308.154 | 0.22 | | ^3B1g | 2 | 0.2590312 | 7.04860 | 56850.784 | 0.76 | | ^3B1g | 3 | 0.3519408 | 9.57680 | 77242.073 | 7.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1733526 | 4.71716 | 38046.497 | 93.85 | | ^1B1u | 2 | 0.2396577 | 6.52142 | 52598.795 | 94.35 | | ^1B1u | 3 | 0.5217875 | 14.19856 | 114519.113 | 91.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0087255 | -0.23743 | -1915.023 | 99.44 | | ^3B1u | 2 | 0.0828896 | 2.25554 | 18192.157 | 99.26 | | ^3B1u | 3 | 0.2061870 | 5.61063 | 45252.810 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 | | ^1B2g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 | | ^1B2g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 | | ^3B2g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 | | ^3B2g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 | | ^1B3g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 | | ^1B3g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 | | ^3B3g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 | | ^3B3g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1495179 | 4.06859 | 32815.394 | 95.78 | | ^1Au | 2 | 0.1733531 | 4.71718 | 38046.603 | 93.85 | | ^1Au | 3 | 0.6693946 | 18.21515 | 146915.127 | 76.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0828898 | 2.25555 | 18192.217 | 99.26 | | ^3Au | 2 | 0.1255301 | 3.41585 | 27550.679 | 98.80 | | ^3Au | 3 | 0.6731932 | 18.31852 | 147748.824 | 90.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8470833298 2 ^1Ag -108.7795075844 3 ^1Ag -108.7208851668 1 ^3Ag -108.7015178141 2 ^3Ag -108.6525521431 3 ^3Ag -108.5432184987 1 ^1B3u -108.7324119400 2 ^1B3u -108.7006543788 3 ^1B3u -108.6463475537 1 ^3B3u -108.7816119162 2 ^3B3u -108.7149751145 3 ^3B3u -108.7095817808 1 ^1B2u -108.7324118015 2 ^1B2u -108.7006543536 3 ^1B2u -108.6463476727 1 ^3B2u -108.7816119167 2 ^3B2u -108.7149751487 3 ^3B2u -108.6860303121 1 ^1B1g -108.7795077608 2 ^1B1g -108.7208846898 3 ^1B1g -108.7021700431 1 ^3B1g -108.8451778705 2 ^3B1g -108.7834731058 3 ^3B1g -108.6905635569 1 ^1B1u -108.8691517467 2 ^1B1u -108.8028465964 3 ^1B1u -108.5207168640 1 ^3B1u -109.0512298303 2 ^3B1u -108.9596147765 3 ^3B1u -108.8363173677 1 ^1B2g -108.8750499407 2 ^1B2g -108.7781660138 3 ^1B2g -108.5209402825 1 ^3B2g -108.9226037636 2 ^3B2g -108.8260319411 3 ^3B2g -108.5039705488 1 ^1B3g -108.8750499407 2 ^1B3g -108.7781660138 3 ^1B3g -108.5209402825 1 ^3B3g -108.9226037636 2 ^3B3g -108.8260319411 3 ^3B3g -108.5039705488 1 ^1Au -108.8929864046 2 ^1Au -108.8691512617 3 ^1Au -108.3731097644 1 ^3Au -108.9596145007 2 ^3Au -108.9169742123 3 ^3Au -108.3693111617 Total SCF energy: -108.4858660686 Total RSTAR energy: -109.0425043416 Total CC3 energy: -109.1225160205 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1427396 | 3.88414 | 31327.724 | 0.88 | | ^1Ag | 2 | 0.2194147 | 5.97058 | 48155.949 | 0.04 | | ^1Ag | 3 | 0.2648382 | 7.20661 | 58125.265 | 2.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1481829 | 4.03226 | 32522.377 | 0.25 | | ^3Ag | 2 | 0.2586131 | 7.03722 | 56759.012 | 2.57 | | ^3Ag | 3 | 0.3087536 | 8.40161 | 67763.585 | 1.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 | | ^1B3u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 | | ^1B3u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1874965 | 5.10204 | 41150.720 | 1.83 | | ^3B3u | 2 | 0.2557742 | 6.95997 | 56135.952 | 9.65 | | ^3B3u | 3 | 0.2721516 | 7.40562 | 59730.381 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 | | ^1B2u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 | | ^1B2u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1874965 | 5.10204 | 41150.719 | 1.83 | | ^3B2u | 2 | 0.2557692 | 6.95983 | 56134.844 | 9.65 | | ^3B2u | 3 | 0.2721495 | 7.40557 | 59729.918 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2194146 | 5.97057 | 48155.930 | 0.03 | | ^1B1g | 2 | 0.2648317 | 7.20644 | 58123.845 | 1.25 | | ^1B1g | 3 | 0.2808396 | 7.64203 | 61637.168 | 0.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1481809 | 4.03221 | 32521.953 | 0.25 | | ^3B1g | 2 | 0.1996309 | 5.43223 | 43813.913 | 0.73 | | ^3B1g | 3 | 0.3004387 | 8.17535 | 65938.664 | 2.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1201638 | 3.26982 | 26372.912 | 96.52 | | ^1B1u | 2 | 0.1239206 | 3.37205 | 27197.424 | 96.30 | | ^1B1u | 3 | 0.3343397 | 9.09785 | 73379.076 | 92.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0117174 | 0.31885 | 2571.667 | 99.35 | | ^3B1u | 2 | 0.0689029 | 1.87494 | 15122.432 | 99.38 | | ^3B1u | 3 | 0.1926783 | 5.24304 | 42288.009 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 | | ^1B2g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 | | ^1B2g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 | | ^3B2g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 | | ^3B2g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 | | ^1B3g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 | | ^1B3g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 | | ^3B3g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 | | ^3B3g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1033347 | 2.81188 | 22679.337 | 97.62 | | ^1Au | 2 | 0.1239194 | 3.37202 | 27197.161 | 96.30 | | ^1Au | 3 | 0.6094821 | 16.58485 | 133765.857 | 68.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0688954 | 1.87474 | 15120.796 | 99.38 | | ^3Au | 2 | 0.0995918 | 2.71003 | 21857.879 | 98.95 | | ^3Au | 3 | 0.5965721 | 16.23355 | 130932.435 | 6.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9797764070 2 ^1Ag -108.9031013692 3 ^1Ag -108.8576778251 1 ^3Ag -108.9743331671 2 ^3Ag -108.8639029305 3 ^3Ag -108.8137624074 1 ^1B3u -108.8821860690 2 ^1B3u -108.8434762171 3 ^1B3u -108.7983801505 1 ^3B3u -108.9350195440 2 ^3B3u -108.8667418034 3 ^3B3u -108.8503643795 1 ^1B2u -108.8821860690 2 ^1B2u -108.8434762171 3 ^1B2u -108.7983801505 1 ^3B2u -108.9350195455 2 ^3B2u -108.8667468501 3 ^3B2u -108.8503664862 1 ^1B1g -108.9031014561 2 ^1B1g -108.8576842923 3 ^1B1g -108.8416764179 1 ^3B1g -108.9743350961 2 ^3B1g -108.9228851413 3 ^3B1g -108.8220773563 1 ^1B1u -109.0023521890 2 ^1B1u -108.9985954374 3 ^1B1u -108.7881763486 1 ^3B1u -109.1107986455 2 ^3B1u -109.0536131503 3 ^3B1u -108.9298376727 1 ^1B2g -108.9836429067 2 ^1B2g -108.8958175326 3 ^1B2g -108.6621280976 1 ^3B2g -109.0185163768 2 ^3B2g -108.9290538954 3 ^3B2g -108.6384655647 1 ^1B3g -108.9836429067 2 ^1B3g -108.8958175326 3 ^1B3g -108.6621280976 1 ^3B3g -109.0185163768 2 ^3B3g -108.9290538954 3 ^3B3g -108.6384655647 1 ^1Au -109.0191813565 2 ^1Au -108.9985966348 3 ^1Au -108.5130339228 1 ^3Au -109.0536206060 2 ^3Au -109.0229241968 3 ^3Au -108.5259439448 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 66010.136 18860.205 Date and time (Linux) : Fri Jan 24 19:10:58 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 20 minutes 15 seconds Total wall time used in DALTON: 5 hours 14 minutes 22 seconds Date and time (Linux) : Fri Jan 24 19:10:58 2020 Host name : nazare116