************************************************************************ *************** 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) : Thu Jan 23 20:06:26 2020 Host name : nazare023.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.645670 0.000000 1.000000 0.000000 IC 17.645670 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28640.40 MHz ( 0.955341 cm-1) @ Nuclear repulsion energy : 16.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.37 seconds Total CPU time used in HERMIT: 2.56 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.670204 -1.181936 -0.539785 Huckel EHT eigenvalues for symmetry : 2 -0.579397 Huckel EHT eigenvalues for symmetry : 3 -0.579397 Huckel EHT eigenvalues for symmetry : 5 -15.671289 -0.868177 -0.346210 Huckel EHT eigenvalues for symmetry : 6 -0.438003 Huckel EHT eigenvalues for symmetry : 7 -0.438003 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:06:27 2020 Host name : nazare023.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011984 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011607 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012053 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011524 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011596 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011557 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011561 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011560 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478 0.78252838 1.13934873 1.24562556 1.54740110 2.43159605 2.66854047 2.92618340 2.97275743 3.20176969 3.96197827 6.33298066 6.75022468 7.10287251 7.12106609 8.72568289 8.72722373 8.86883058 9.39185202 2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130 2.55660904 3.13140705 3.23998786 6.76494849 6.98733105 8.60296906 8.70185620 8.89533199 9.29001999 10.75584725 25.83582155 3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130 2.55660904 3.13140705 3.23998786 6.76494849 6.98733105 8.60296906 8.70185620 8.89533199 9.29001999 10.75584725 25.83582155 4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251 8.72568289 8.86883058 10.55622679 5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878 1.02943697 1.22474128 1.39872576 2.47977154 2.97858766 2.99905793 3.09474931 3.19739954 4.26045894 5.11353558 6.76907445 7.13194666 7.70081278 8.07541158 8.69532922 9.05715983 9.21776121 6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280 3.16858549 3.27464558 3.92401073 7.26798438 8.13610634 8.63255459 8.79335206 9.32280115 10.09371516 13.15436283 26.03466265 7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280 3.16858549 3.27464558 3.92401073 7.26798438 8.13610634 8.63255459 8.79335206 9.32280115 10.09371516 13.15436283 26.03466265 8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278 9.05715983 9.21776121 11.05072130 E(LUMO) : -0.02153283 au (symmetry 7) - E(HOMO) : -0.47190811 au (symmetry 3) ------------------------------------------ gap : 0.45037528 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.555 0.288 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.639310638954 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.972643972288 @ Final gradient norm: 0.000000976945 Date and time (Linux) : Thu Jan 23 20:06:27 2020 Host name : nazare023.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309 2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638 3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080 4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212 5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480 6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603 7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289 8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583 9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242 10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799 11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799 12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508 13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106 14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106 15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089 16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653 17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653 18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554 19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048 20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048 21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041 22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027 23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027 24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926 25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253 26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507 27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404 28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253 29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404 30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169 Orbital 8 9 10 11 12 13 1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146 2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942 3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211 4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695 5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524 6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777 7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363 8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138 9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040 10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742 11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742 12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493 13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803 14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803 15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481 16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561 17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561 18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854 19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068 20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068 21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068 22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107 23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107 24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114 25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574 26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149 27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031 28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574 29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031 30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106 2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568 3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360 4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085 5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804 6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173 7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888 8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761 9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761 10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804 11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045 12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045 13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799 14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411 15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411 16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365 Orbital 8 9 10 11 1 N :px -0.1095 -0.0282 0.0000 -4.1684 2 N :px 0.3844 -0.1723 0.0000 0.6022 3 N :px -1.6759 0.9690 -0.0000 5.3395 4 N :px 0.1161 -0.0649 -0.0000 0.8419 5 N :dxz 0.2650 0.0292 -0.0000 0.1680 6 N :dxz -1.9350 0.2838 0.0000 -0.6790 7 N :dxz 0.4992 -0.0553 -0.0000 0.0562 8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485 9 N :fxyy 0.0100 -0.0304 0.0112 0.1485 10 N :fxzz 0.0361 0.0603 -0.0000 0.0751 11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295 12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295 13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864 14 N :g500 0.1317 0.1282 -0.1429 0.0749 15 N :g500 0.1317 0.1282 0.4288 0.0749 16 N :g500 0.1111 -0.2278 -0.0000 0.0635 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106 2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568 3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360 4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085 5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804 6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173 7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888 8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761 9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761 10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804 11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045 12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045 13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799 14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411 15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411 16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365 Orbital 8 9 10 11 1 N :py -0.1095 -0.0282 -0.0000 -4.1684 2 N :py 0.3844 -0.1723 -0.0000 0.6022 3 N :py -1.6759 0.9690 0.0000 5.3395 4 N :py 0.1161 -0.0649 0.0000 0.8419 5 N :dyz 0.2650 0.0292 -0.0000 0.1680 6 N :dyz -1.9350 0.2838 0.0000 -0.6790 7 N :dyz 0.4992 -0.0553 -0.0000 0.0562 8 N :fxxy 0.0100 -0.0304 0.0112 0.1485 9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485 10 N :fyzz 0.0361 0.0603 0.0000 0.0751 11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295 12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295 13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864 14 N :g500 0.1317 0.1282 0.4288 0.0749 15 N :g500 0.1317 0.1282 -0.1429 0.0749 16 N :g500 0.1111 -0.2278 -0.0000 0.0635 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247 2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969 3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981 4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931 5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415 6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871 7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871 8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332 Orbital 8 1 N :dxy -2.3540 2 N :dxy 14.1639 3 N :dxy -0.7612 6 N :g500 -1.5645 7 N :g500 -1.5645 8 N :g500 -1.5940 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680 2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630 3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623 4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718 5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900 6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464 7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561 8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014 9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765 10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377 11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377 12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748 13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453 14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453 15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441 16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365 17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365 18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902 19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211 20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211 22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379 23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379 24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352 25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099 26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198 27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309 28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099 29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309 30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281 Orbital 8 9 10 11 12 1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963 2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294 3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550 4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559 5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263 6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501 7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906 8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475 9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506 10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717 11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717 12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523 13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604 14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604 15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867 16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515 17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515 18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651 19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086 20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086 21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165 22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516 23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516 24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287 25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599 26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199 27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179 28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599 29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179 30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219 2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187 3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292 4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583 5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166 6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048 7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281 8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678 9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678 10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852 11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148 12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148 13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090 14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466 15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466 16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588 Orbital 8 9 10 1 N :px 0.1381 0.0000 1.0959 2 N :px 0.7235 -0.0000 -0.1947 3 N :px -2.8311 -0.0000 -1.2182 4 N :px -0.1686 -0.0000 -0.4022 5 N :dxz 0.0380 0.0000 0.6683 6 N :dxz -0.0259 0.0000 -2.2272 7 N :dxz 1.1535 0.0000 0.5134 9 N :fxyy -0.0038 -0.0252 0.0072 10 N :fxzz 0.0678 0.0000 -0.1981 11 N :fxxx 0.4313 0.0018 0.1056 12 N :fxyy 0.4313 -0.0053 0.1056 13 N :fxzz -0.5468 0.0000 -0.0070 14 N :g500 0.0184 -0.1455 0.0718 15 N :g500 0.0184 0.4365 0.0718 16 N :g500 -0.0030 -0.0000 0.4193 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219 2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187 3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292 4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583 5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166 6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048 7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281 8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678 9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678 10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852 11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148 12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148 13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090 14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466 15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466 16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588 Orbital 8 9 10 1 N :py 0.1381 -0.0000 1.0959 2 N :py 0.7235 -0.0000 -0.1947 3 N :py -2.8311 0.0000 -1.2182 4 N :py -0.1686 -0.0000 -0.4022 5 N :dyz 0.0380 0.0000 0.6683 6 N :dyz -0.0259 -0.0000 -2.2272 7 N :dyz 1.1535 0.0000 0.5134 8 N :fxxy -0.0038 -0.0252 0.0072 10 N :fyzz 0.0678 -0.0000 -0.1981 11 N :fxxy 0.4313 -0.0053 0.1056 12 N :fyyy 0.4313 0.0018 0.1056 13 N :fyzz -0.5468 -0.0000 -0.0070 14 N :g500 0.0184 0.4365 0.0718 15 N :g500 0.0184 -0.1455 0.0718 16 N :g500 -0.0030 0.0000 0.4193 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605 2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863 3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671 4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136 5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418 6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347 7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347 8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258 Orbital 8 1 N :dxy -3.0437 2 N :dxy 16.7715 3 N :dxy -1.1255 4 N :fxyz -0.0271 5 N :fxyz 0.0162 6 N :g500 -1.8287 7 N :g500 -1.8287 8 N :g500 -1.7856 Total CPU time used in SIRIUS : 0.61 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Thu Jan 23 20:06:27 2020 Host name : nazare023.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8007 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8001 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 : -109.2482346430387565 Iter. 1: Coupled cluster CC2 energy : -109.2452126964726489 Iter. 2: Coupled cluster CC2 energy : -109.2815517481966339 Iter. 3: Coupled cluster CC2 energy : -109.2938671614563191 Iter. 4: Coupled cluster CC2 energy : -109.2941738506039684 Iter. 5: Coupled cluster CC2 energy : -109.2942666829932676 Iter. 6: Coupled cluster CC2 energy : -109.2942755010800511 Iter. 7: Coupled cluster CC2 energy : -109.2942870352320313 Iter. 8: Coupled cluster CC2 energy : -109.2942900378479436 Iter. 9: Coupled cluster CC2 energy : -109.2942887054892793 Iter. 10: Coupled cluster CC2 energy : -109.2942889610977346 Iter. 11: Coupled cluster CC2 energy : -109.2942887803158101 Iter. 12: Coupled cluster CC2 energy : -109.2942887799055001 CC2 energy converged to within 0.10D-07 is -109.294288779906 Final 2-norm of the CC vector function: 1.95174167D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total MP2 energy: -109.2482346430 Total CC2 energy: -109.2942887799 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5402234730 14.7002284838 2 0.6176817718 16.8079760124 3 0.6343487945 17.2615087716 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.754065306878061 @@ 1 2 -108.676607008088013 @@ 1 3 -108.659939985357468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9883 % Double Excitation Contribution : 8.0117 % ||T1||/||T2|| : 3.3885 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 | | 0.936953 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.062762 | | 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.062762 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.066601 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117108 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4742 % Double Excitation Contribution : 15.5258 % ||T1||/||T2|| : 2.3326 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 | | 0.879598 | | 5 5 | 2 1 | 86 | | 0.184349 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.088918 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.090877 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.111835 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.181928 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.111835 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.181928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.183820 Printed all double excitations greater than 0.078806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5017 % Double Excitation Contribution : 11.4983 % ||T1||/||T2|| : 2.7743 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 | | -0.656264 | | 3 3 | 1 1 | 70 | | 0.656264 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.170553 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.101678 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.170553 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.101678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.188151 Printed all double excitations greater than 0.067818 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5195430376 14.1374852087 2 0.5744678019 15.6320640742 3 0.6270999584 17.0642579050 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.774745742343200 @@ 1 2 -108.719820977988064 @@ 1 3 -108.667188821546290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9946 % Double Excitation Contribution (+/-): 1.1080 % / 1.8974 % ||T1||/||T2|| : 5.6810 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 | | 0.942594 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.036873 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043845 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043845 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057033 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution (+/-): 1.5761 % / 2.6683 % ||T1||/||T2|| : 4.7498 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 | | 0.863033 | | 5 5 | 2 1 | 86 | | 0.272259 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053736 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.061043 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.069303 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053736 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.061043 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.069303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4035 % Double Excitation Contribution (+/-): 2.3329 % / 1.2635 % ||T1||/||T2|| : 5.1774 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 | | 0.650742 | | 3 3 | 1 1 | 70 | | 0.650742 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.128259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037929 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4509535584 12.2710705386 2 0.5720106670 15.5652020311 3 0.6277611882 17.0822508832 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.843335221502386 @@ 2 2 -108.722278112934603 @@ 2 3 -108.666527591740916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0650 % Double Excitation Contribution : 20.9350 % ||T1||/||T2|| : 1.9434 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 | | 0.854089 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209459 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.154769 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.099179 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.115942 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.254155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.177837 Printed all double excitations greater than 0.091510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2701 % Double Excitation Contribution : 4.7299 % ||T1||/||T2|| : 4.4880 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 | | 0.969797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069984 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050479 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044247 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.073211 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.068907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1215 % Double Excitation Contribution : 7.8785 % ||T1||/||T2|| : 3.4195 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 | | 0.906422 | | 6 5 | 1 1 | 66 | | 0.272764 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088474 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.077865 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094625 | | 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.056921 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056137 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921096829 10.6698472340 2 0.5548673355 15.0987082520 3 0.6176604258 16.8073951590 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.902179096999959 @@ 2 2 -108.739421444398829 @@ 2 3 -108.676628354060256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3513 % Double Excitation Contribution (+/-): 1.1740 % / 3.4747 % ||T1||/||T2|| : 4.5289 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 | | 0.959829 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.073916 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094587 | | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.046742 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.060296 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5261 % Double Excitation Contribution (+/-): 0.4693 % / 1.0046 % ||T1||/||T2|| : 8.1761 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 | | 0.968508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024586 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.030309 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.030288 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.032297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5159 % Double Excitation Contribution (+/-): 1.0491 % / 2.4350 % ||T1||/||T2|| : 5.2632 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 | | 0.937868 | +-----------------------------------------------------------------------------+ | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.039009 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.044179 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.044948 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.045234 | | 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.038343 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.063721 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.050267 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.048328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4509535584 12.2710705386 2 0.5720106670 15.5652020311 3 0.6277611882 17.0822508832 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.843335221502386 @@ 3 2 -108.722278112934603 @@ 3 3 -108.666527591740987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0650 % Double Excitation Contribution : 20.9350 % ||T1||/||T2|| : 1.9434 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 | | 0.854089 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.254155 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.115942 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.099179 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.154769 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.177837 Printed all double excitations greater than 0.091510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2701 % Double Excitation Contribution : 4.7299 % ||T1||/||T2|| : 4.4880 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 | | 0.969797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050479 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069984 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044247 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.068907 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.073211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1215 % Double Excitation Contribution : 7.8785 % ||T1||/||T2|| : 3.4195 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 | | 0.906422 | | 7 5 | 1 1 | 66 | | 0.272764 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.077865 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088474 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097506 | | 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.056921 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056137 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921096829 10.6698472340 2 0.5548673355 15.0987082520 3 0.6176604258 16.8073951590 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.902179096999959 @@ 3 2 -108.739421444398829 @@ 3 3 -108.676628354060313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3513 % Double Excitation Contribution (+/-): 1.1740 % / 3.4747 % ||T1||/||T2|| : 4.5289 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 | | 0.959829 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075867 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.060296 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.046742 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094587 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.073916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5261 % Double Excitation Contribution (+/-): 0.4693 % / 1.0046 % ||T1||/||T2|| : 8.1761 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 | | 0.968508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024586 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.032297 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.030309 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.030288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5159 % Double Excitation Contribution (+/-): 1.0491 % / 2.4350 % ||T1||/||T2|| : 5.2632 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 | | 0.937868 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.039009 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.063721 | | 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.038343 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.045234 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.044948 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.048328 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.050267 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.044179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6343487232 17.2615068314 2 0.6417187205 17.4620546576 3 0.8808206908 23.9683502373 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.659940056656069 @@ 4 2 -108.652570059430218 @@ 4 3 -108.413468089110168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3413 % Double Excitation Contribution : 16.6587 % ||T1||/||T2|| : 2.2367 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 | | 0.636854 | | 3 2 | 1 1 | 17 | | 0.636830 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.178364 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.152625 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.152631 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.178369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.182583 Printed all double excitations greater than 0.081630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7202 % Double Excitation Contribution : 15.2798 % ||T1||/||T2|| : 2.3547 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 | | -0.642362 | | 3 2 | 1 1 | 17 | | 0.642372 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.157734 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.157734 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.157731 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.157731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.184087 Printed all double excitations greater than 0.078179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4515 % Double Excitation Contribution : 81.5485 % ||T1||/||T2|| : 0.4757 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 | | 0.181170 | | 2 3 | 2 1 | 33 | | -0.238320 | | 3 2 | 1 1 | 17 | | 0.181164 | | 3 2 | 2 1 | 18 | | -0.238313 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.464977 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.432569 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.432588 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.464989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.085910 Printed all double excitations greater than 0.180608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6345047736 17.2657531775 2 0.6411893258 17.4476490954 3 0.8809338565 23.9714296325 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.659784006305102 @@ 4 2 -108.653099454116997 @@ 4 3 -108.413354923415568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9193 % Double Excitation Contribution (+/-): 0.4839 % / 3.5968 % ||T1||/||T2|| : 4.8483 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 | | 0.683307 | | 3 2 | 1 1 | 17 | | 0.683330 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.081521 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.067734 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.067731 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.081518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1213 % Double Excitation Contribution (+/-): 0.5003 % / 4.3784 % ||T1||/||T2|| : 4.4156 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 | | 0.680648 | | 3 2 | 1 1 | 17 | | -0.680640 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.097525 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.069331 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.069331 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.097526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0044 % Double Excitation Contribution (+/-): 0.2104 % / 54.7852 % ||T1||/||T2|| : 0.9046 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 | | 0.261342 | | 2 3 | 2 1 | 33 | | -0.384851 | | 3 2 | 1 1 | 17 | | 0.261338 | | 3 2 | 2 1 | 18 | | -0.384843 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.391147 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.344315 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.344320 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.391154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.134171 Printed all double excitations greater than 0.148318 ******************************************************************************* -------------------------- 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 0.2721283457 7.4049889682 2 0.3523179557 9.5870592555 3 0.5007498870 13.6260975673 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.022160434245649 @@ 5 2 -108.941970824247903 @@ 5 3 -108.793538892938898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7858 % Double Excitation Contribution : 3.2142 % ||T1||/||T2|| : 5.4874 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 | | -0.690530 | | 7 3 | 1 1 | 73 | | 0.690530 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045627 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8276 % Double Excitation Contribution : 4.1724 % ||T1||/||T2|| : 4.7924 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 | | 0.582470 | | 5 1 | 2 2 | 30 | | 0.260290 | | 6 2 | 1 1 | 57 | | -0.518602 | | 7 3 | 1 1 | 73 | | -0.518602 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.043382 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.061768 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.061768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2171 % Double Excitation Contribution : 6.7829 % ||T1||/||T2|| : 3.7072 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 | | 0.197180 | | 5 1 | 1 2 | 29 | | 0.833673 | | 6 2 | 1 1 | 57 | | 0.269137 | | 7 3 | 1 1 | 73 | | 0.269137 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069664 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076248 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105931 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052088 ******************************************************************************* -------------------------- 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 0.1551200857 4.2210322507 2 0.2012692052 5.4768136721 3 0.3673582850 9.9963274366 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.139168694203008 @@ 5 2 -109.093019574714290 @@ 5 3 -108.926930494879301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2823 % Double Excitation Contribution (+/-): 0.2505 % / 0.4672 % ||T1||/||T2|| : 11.7614 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 | | 0.690673 | | 7 3 | 1 1 | 73 | | 0.690673 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004208 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003415 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004208 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003415 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006744 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006511 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004711 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007033 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005530 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005470 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006744 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.006511 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004711 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007033 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005530 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005470 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.015644 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007406 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008834 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013381 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007247 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007998 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003942 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012834 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.013381 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011456 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007247 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008840 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007998 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003605 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007924 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005807 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003933 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003929 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015644 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007406 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008834 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003942 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003593 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003593 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005806 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009066 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004348 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003515 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005961 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009066 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005961 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008324 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006188 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007469 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004734 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006414 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005853 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005219 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009209 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006021 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003768 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009209 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006021 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006949 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003762 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003893 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005806 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009066 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005961 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009066 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004348 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003515 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005961 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009209 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006021 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.006188 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007469 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004734 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006414 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005853 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005219 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006949 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003768 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003762 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003893 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009209 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006021 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008324 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012834 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011456 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008840 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003605 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007924 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005807 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003933 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.1897 % / 0.5717 % ||T1||/||T2|| : 11.4166 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 | | 0.695457 | | 7 3 | 1 1 | 73 | | -0.695457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003917 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003917 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006915 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006863 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004839 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007438 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005700 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005726 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.006915 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006863 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004839 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007438 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005700 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005726 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.016218 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007780 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008983 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.014488 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013406 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009740 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004267 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009461 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006799 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003698 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003748 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004604 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004794 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012951 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014488 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008397 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013406 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008037 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009740 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004267 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009461 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006799 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003698 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004604 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004794 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.016218 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007780 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008983 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003748 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005549 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008919 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004578 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003645 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005926 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009247 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006221 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007894 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004738 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006263 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006159 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005087 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003623 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008910 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.005925 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005549 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008919 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004578 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003645 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005926 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006221 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.007894 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004738 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006263 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006159 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005087 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003623 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008910 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.005925 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009247 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004990 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004270 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003561 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004111 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004965 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004385 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004990 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004270 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.012951 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003561 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008397 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.008037 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004111 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004965 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.003490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.5097 % / 1.0309 % ||T1||/||T2|| : 7.9944 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 | | 0.911786 | | 5 1 | 2 2 | 30 | | 0.357125 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043452 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043452 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035449 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 ******************************************************************************* -------------------------- 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 0.2361760856 6.4266782074 2 0.4438600966 12.0780476240 3 0.6471830396 17.6107463451 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.058112694273007 @@ 6 2 -108.850428683307641 @@ 6 3 -108.647105740293270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6215 % Double Excitation Contribution : 6.3785 % ||T1||/||T2|| : 3.8312 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 | | 0.955386 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.127539 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.106216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0915 % Double Excitation Contribution : 2.9085 % ||T1||/||T2|| : 5.7777 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 | | 0.926544 | | 5 2 | 2 1 | 34 | | 0.304207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9678 % Double Excitation Contribution : 7.0322 % ||T1||/||T2|| : 3.6360 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 | | -0.268235 | | 5 2 | 2 1 | 34 | | 0.918995 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | 0.056319 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.117129 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.062759 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.105206 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192840 Printed all double excitations greater than 0.053037 ******************************************************************************* -------------------------- 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 0.2020708277 5.4986269294 2 0.4006220230 10.9014797911 3 0.6403831454 17.4257118121 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.092217952234137 @@ 6 2 -108.893666756895840 @@ 6 3 -108.653905634466284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2349 % Double Excitation Contribution (+/-): 0.5506 % / 1.2145 % ||T1||/||T2|| : 7.4603 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 | | 0.976221 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040840 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051979 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1931 % Double Excitation Contribution (+/-): 0.1937 % / 0.6132 % ||T1||/||T2|| : 11.0873 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 | | 0.917952 | | 5 2 | 2 1 | 34 | | 0.341193 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 | | 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007633 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.004559 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005491 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004036 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.004850 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.009536 | | 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.006224 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007633 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004036 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | 0.004877 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009693 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.007081 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003852 | | 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.003769 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004464 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016400 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.003991 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004031 | | 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.003669 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004690 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007325 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.006500 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.008263 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.013995 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.014267 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009768 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.012006 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004379 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.003882 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.010144 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006148 | | 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | -0.003657 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.007015 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.014049 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008173 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.003769 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004685 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.005206 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004556 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.010104 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004249 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.004014 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.003745 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.003644 | | 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003609 | | 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | 0.003700 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.011738 | | 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.003790 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004027 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003982 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004706 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005097 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004649 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004291 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006367 | | 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003993 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009147 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005278 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003648 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003659 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004973 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003962 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.004026 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004269 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010429 | | 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.004325 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | 0.004889 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.008243 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.007132 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004474 | | 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004219 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005252 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006177 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.003999 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005087 | | 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003649 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.005530 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.003927 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005281 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.004038 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.008109 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007485 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005199 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005150 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.006948 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007319 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.003974 | | 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.003966 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.005490 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004973 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.004050 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004706 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004468 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004422 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007658 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004343 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007230 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005104 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010032 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004334 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.004114 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006472 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004588 | | 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | -0.003717 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005819 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003776 | | 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.003593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5751 % Double Excitation Contribution (+/-): 0.7363 % / 1.6886 % ||T1||/||T2|| : 6.3434 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 | | -0.332726 | | 5 2 | 2 1 | 34 | | 0.892976 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.046204 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.046543 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.052423 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.031737 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.031340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031144 ******************************************************************************* -------------------------- 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 0.2361760856 6.4266782074 2 0.4438600966 12.0780476240 3 0.6471830396 17.6107463451 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.058112694273007 @@ 7 2 -108.850428683307655 @@ 7 3 -108.647105740293284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6215 % Double Excitation Contribution : 6.3785 % ||T1||/||T2|| : 3.8312 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 | | 0.955386 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.106216 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.127539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0915 % Double Excitation Contribution : 2.9085 % ||T1||/||T2|| : 5.7777 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 | | 0.926544 | | 5 3 | 2 1 | 42 | | 0.304207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9678 % Double Excitation Contribution : 7.0322 % ||T1||/||T2|| : 3.6360 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 | | -0.268235 | | 5 3 | 2 1 | 42 | | 0.918995 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | 0.056319 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.117129 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.062759 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.105206 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.063871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192840 Printed all double excitations greater than 0.053037 ******************************************************************************* -------------------------- 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 0.2020708277 5.4986269294 2 0.4006220230 10.9014797911 3 0.6403831454 17.4257118121 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.092217952234137 @@ 7 2 -108.893666756895854 @@ 7 3 -108.653905634466298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2349 % Double Excitation Contribution (+/-): 0.5506 % / 1.2145 % ||T1||/||T2|| : 7.4603 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 | | 0.976221 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040842 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051979 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1931 % Double Excitation Contribution (+/-): 0.1937 % / 0.6132 % ||T1||/||T2|| : 11.0873 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 | | 0.917952 | | 5 3 | 2 1 | 42 | | 0.341193 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 | | 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007633 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004036 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007633 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.004559 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005491 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004036 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.004850 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.009536 | | 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.006224 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | 0.004877 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009693 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.007081 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003852 | | 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.003769 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005819 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.010144 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.007015 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.014049 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.010104 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004249 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016400 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.003991 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004031 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.004014 | | 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | 0.003700 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.005206 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004556 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004464 | | 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.003669 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007325 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.003745 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.008263 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.014267 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.012006 | | 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.003882 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006148 | | 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003609 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004690 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008173 | | 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | -0.003657 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.004050 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004468 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004706 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.011738 | | 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.003790 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004027 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004973 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010429 | | 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.004325 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004269 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003982 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004706 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | 0.004889 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.008243 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005097 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004649 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004291 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004474 | | 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004219 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004343 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005252 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006367 | | 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003993 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006177 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005278 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003648 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003659 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004422 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005087 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004973 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003962 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.004026 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003649 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.007132 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.005530 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.003927 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005281 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.004038 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.008109 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007485 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005199 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005150 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.006948 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.003999 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007319 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.003974 | | 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.003966 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.005490 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007658 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009147 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003776 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004379 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010032 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004334 | | 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.003769 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004685 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.004114 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007230 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005104 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.003644 | | 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | -0.003717 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003609 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004588 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.006500 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.013995 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009768 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.003593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5751 % Double Excitation Contribution (+/-): 0.7363 % / 1.6886 % ||T1||/||T2|| : 6.3434 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 | | -0.332726 | | 5 3 | 2 1 | 42 | | 0.892976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.046204 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.052423 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.031340 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.046543 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.031737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031144 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427066583 6.6043841289 2 0.2721284587 7.4049920442 3 0.7505365706 20.4231389853 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.051582121621109 @@ 8 2 -109.022160321204851 @@ 8 3 -108.543752209338422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3190 % Double Excitation Contribution : 2.6810 % ||T1||/||T2|| : 6.0249 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 | | 0.691056 | | 7 2 | 1 1 | 17 | | -0.691051 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.033287 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.033288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7858 % Double Excitation Contribution : 3.2142 % ||T1||/||T2|| : 5.4875 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 | | 0.690529 | | 7 2 | 1 1 | 17 | | 0.690531 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045627 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0929 % Double Excitation Contribution : 6.9071 % ||T1||/||T2|| : 3.6712 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 | | 0.674166 | | 7 2 | 2 1 | 18 | | 0.674162 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.075128 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.086874 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.075120 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.086882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192969 Printed all double excitations greater than 0.052563 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2012678795 5.4767775971 2 0.2399055388 6.5281617914 3 0.7475752906 20.3425584576 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.093020900445126 @@ 8 2 -109.054383241068578 @@ 8 3 -108.546713489336199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.1897 % / 0.5717 % ||T1||/||T2|| : 11.4164 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 | | 0.695466 | | 7 2 | 1 1 | 17 | | 0.695450 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003917 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003917 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006916 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.006863 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004840 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006915 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.006863 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004840 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007438 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005700 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005726 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007438 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005700 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005726 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014026 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009860 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008705 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005577 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004307 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.016678 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011326 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.010019 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003931 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004317 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014028 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009860 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008706 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005577 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004307 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004317 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012950 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.016676 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008397 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011326 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008038 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.010018 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003930 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005549 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008920 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005926 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004578 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003645 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009247 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.006223 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.007894 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.004738 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003622 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.006264 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006158 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005087 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004964 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008911 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005925 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005548 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004578 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003645 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008920 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005926 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008911 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.006221 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.007894 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.004738 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.006264 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006158 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005087 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003622 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004965 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005925 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009248 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004990 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004269 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005282 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004111 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004385 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.003748 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003745 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004990 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004270 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008038 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004111 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003745 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004385 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012951 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008397 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005282 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.003748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.003490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0063 % Double Excitation Contribution (+/-): 0.2272 % / 0.7665 % ||T1||/||T2|| : 9.9816 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 | | -0.696865 | | 7 2 | 1 1 | 17 | | 0.696869 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022649 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0536 % Double Excitation Contribution (+/-): 0.4428 % / 1.5036 % ||T1||/||T2|| : 7.0977 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 | | 0.688709 | | 7 2 | 2 1 | 18 | | 0.688764 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.033231 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.039047 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.033223 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.039056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027903 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 : -109.2942887799055001 Iter. 1: Coupled cluster CCSD energy : -109.0102997187250224 Iter. 2: Coupled cluster CCSD energy : -109.1245799258145723 Iter. 3: Coupled cluster CCSD energy : -109.1303253061968093 Iter. 4: Coupled cluster CCSD energy : -109.1376791093176166 Iter. 5: Coupled cluster CCSD energy : -109.1404401224648524 Iter. 6: Coupled cluster CCSD energy : -109.1412406396661936 Iter. 7: Coupled cluster CCSD energy : -109.1414810567157474 Iter. 8: Coupled cluster CCSD energy : -109.1415723271744866 Iter. 9: Coupled cluster CCSD energy : -109.1415769888549931 Iter. 10: Coupled cluster CCSD energy : -109.1415737112095456 Iter. 11: Coupled cluster CCSD energy : -109.1415769334611525 Iter. 12: Coupled cluster CCSD energy : -109.1415752522801910 Iter. 13: Coupled cluster CCSD energy : -109.1415757577534293 Iter. 14: Coupled cluster CCSD energy : -109.1415757458746754 Iter. 15: Coupled cluster CCSD energy : -109.1415758339853710 Iter. 16: Coupled cluster CCSD energy : -109.1415758948576382 Iter. 17: Coupled cluster CCSD energy : -109.1415759158739149 Iter. 18: Coupled cluster CCSD energy : -109.1415759040668263 Iter. 19: Coupled cluster CCSD energy : -109.1415759115475907 CCSD energy converged to within 0.10D-07 is -109.141575911548 Final 2-norm of the CC vector function: 2.10812785D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total RSTAR energy: -109.2942887799 Total CCSD energy: -109.1415759115 +--------------------------------------------+ ! 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 0.2880912938 7.8393628832 2 0.4199228633 11.4266823726 3 0.4273266174 11.6281487703 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853484617746474 @@ 1 2 -108.721653048219807 @@ 1 3 -108.714249294107972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2696 % Double Excitation Contribution : 98.7304 % ||T1||/||T2|| : 0.1134 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 | | -0.066824 | | 2 2 | 2 1 | 56 | | -0.026742 | | 3 3 | 1 1 | 70 | | -0.066824 | | 3 3 | 2 1 | 71 | | -0.026742 | | 5 5 | 1 1 | 85 | | -0.028513 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.390975 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.390975 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.745269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.022535 Printed all double excitations greater than 0.198726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5604 % Double Excitation Contribution : 88.4396 % ||T1||/||T2|| : 0.3615 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 | | 0.221178 | | 2 2 | 2 1 | 56 | | 0.072316 | | 3 3 | 1 1 | 70 | | -0.221178 | | 3 3 | 2 1 | 71 | | -0.072316 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.586655 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.586655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8925 Printed all single excitations greater than 0.068001 Printed all double excitations greater than 0.188085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution : 99.9497 % ||T1||/||T2|| : 0.0224 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 | | 0.010240 | | 2 2 | 2 1 | 56 | | 0.004858 | | 2 2 | 5 1 | 59 | | -0.009331 | | 3 3 | 1 1 | 70 | | -0.010240 | | 3 3 | 2 1 | 71 | | -0.004858 | | 3 3 | 5 1 | 74 | | 0.009331 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.675072 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.675072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.004484 Printed all double excitations greater than 0.199950 -------------------------- 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 1 5.24264744D-01 1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 5.24264744D-01-1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.52426474 2 0.52426474 3 0.57466415 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00173512 2 -0.00173512 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4761938772 12.9578945503 2 0.5163409054 14.0503507590 3 0.5248728396 14.2825165008 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.665382034368932 @@ 1 2 -108.625235006190550 @@ 1 3 -108.616703071908205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2961 % Double Excitation Contribution (+/-): 68.1689 % / 17.5350 % ||T1||/||T2|| : 0.4084 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 | | -0.188565 | | 3 3 | 1 1 | 70 | | -0.188565 | | 5 5 | 1 1 | 85 | | 0.218570 | | 5 5 | 2 1 | 86 | | 0.088333 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.195214 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.246250 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.195214 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.246250 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.756673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.075620 Printed all double excitations greater than 0.185153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0972 % Double Excitation Contribution (+/-): 0.9841 % / 66.9187 % ||T1||/||T2|| : 0.6875 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 | | 0.253815 | | 5 5 | 1 1 | 85 | | 0.465214 | | 5 5 | 2 1 | 86 | | 0.153650 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.517474 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.217884 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.517474 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.217884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.113309 Printed all double excitations greater than 0.164806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1457 % Double Excitation Contribution (+/-): 0.4107 % / 1.4436 % ||T1||/||T2|| : 7.2753 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 | | 0.946096 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.032688 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.035188 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.035188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027234 ******************************************************************************* -------------------------- 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 0.3750296021 10.2050745937 2 0.4771838271 12.9848324577 3 0.5035155422 13.7013548735 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.766546309415318 @@ 2 2 -108.664392084457802 @@ 2 3 -108.638060369385258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5690 % Double Excitation Contribution : 71.4310 % ||T1||/||T2|| : 0.6324 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 | | 0.513332 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.184198 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.633102 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.468697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.106900 Printed all double excitations greater than 0.169034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2571 % Double Excitation Contribution : 76.7429 % ||T1||/||T2|| : 0.5505 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 | | 0.120874 | | 6 5 | 1 1 | 66 | | 0.456288 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.688376 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.412893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.096451 Printed all double excitations greater than 0.175206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1243 % Double Excitation Contribution : 52.8757 % ||T1||/||T2|| : 0.9440 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 | | 0.672130 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.246737 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.188094 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.368850 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.375533 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.147207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.137294 Printed all double excitations greater than 0.145431 ******************************************************************************* -------------------------- 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 1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37481477 2 0.37481477 3 0.46498393 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00285431 2 -0.00285431 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3564581916 9.6997208076 2 0.3692252137 10.0471291509 3 0.4260331872 11.5929527443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.785117719903056 @@ 2 2 -108.772350697813692 @@ 2 3 -108.715542724302608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1640 % Double Excitation Contribution (+/-): 7.0408 % / 87.7952 % ||T1||/||T2|| : 0.2333 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 | | -0.145552 | | 2 1 | 2 2 | 17 | | -0.056413 | | 6 5 | 1 1 | 66 | | -0.149461 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.253431 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.593687 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.668017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.045449 Printed all double excitations greater than 0.194768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5012 % Double Excitation Contribution (+/-): 2.7795 % / 10.7193 % ||T1||/||T2|| : 2.5314 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 | | 0.912344 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.158842 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210636 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.208151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.186012 Printed all double excitations greater than 0.073481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4466 % Double Excitation Contribution (+/-): 25.2470 % / 26.3064 % ||T1||/||T2|| : 0.9694 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 | | 0.678458 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.489220 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.382470 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.280189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.139207 Printed all double excitations greater than 0.143601 ******************************************************************************* -------------------------- 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 0.3750296021 10.2050745937 2 0.4771838271 12.9848324577 3 0.5035155422 13.7013548735 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.766546309415332 @@ 3 2 -108.664392084457802 @@ 3 3 -108.638060369385258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5690 % Double Excitation Contribution : 71.4310 % ||T1||/||T2|| : 0.6324 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 | | 0.513332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.633102 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.184198 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.468697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.106900 Printed all double excitations greater than 0.169034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2571 % Double Excitation Contribution : 76.7429 % ||T1||/||T2|| : 0.5505 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 | | 0.120874 | | 7 5 | 1 1 | 66 | | 0.456288 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.412893 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.688376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.096451 Printed all double excitations greater than 0.175206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1243 % Double Excitation Contribution : 52.8757 % ||T1||/||T2|| : 0.9440 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 | | 0.672130 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.368850 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.188094 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.246737 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.147207 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.375533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.137294 Printed all double excitations greater than 0.145431 ******************************************************************************* -------------------------- 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 1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37481477 2 0.37481477 3 0.46498393 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00285431 2 -0.00285431 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3564581916 9.6997208076 2 0.3692252137 10.0471291509 3 0.4260331872 11.5929527443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.785117719903056 @@ 3 2 -108.772350697813692 @@ 3 3 -108.715542724302622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1640 % Double Excitation Contribution (+/-): 7.0408 % / 87.7952 % ||T1||/||T2|| : 0.2333 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 | | -0.145552 | | 3 1 | 2 2 | 17 | | -0.056413 | | 7 5 | 1 1 | 66 | | -0.149461 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.593687 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.253431 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.668017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.045449 Printed all double excitations greater than 0.194768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5012 % Double Excitation Contribution (+/-): 2.7795 % / 10.7193 % ||T1||/||T2|| : 2.5314 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 | | 0.912344 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.208151 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210636 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.158842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.186012 Printed all double excitations greater than 0.073481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4466 % Double Excitation Contribution (+/-): 25.2470 % / 26.3064 % ||T1||/||T2|| : 0.9694 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 | | 0.678458 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.382470 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.489220 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.280189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.139207 Printed all double excitations greater than 0.143601 ******************************************************************************* -------------------------- 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 0.3491433543 9.5006739589 2 0.4199226795 11.4266773700 3 0.4273264071 11.6281430471 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.792432557221218 @@ 4 2 -108.721653232061399 @@ 4 3 -108.714249504431223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0300 % Double Excitation Contribution : 99.9700 % ||T1||/||T2|| : 0.0173 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 | | -0.011704 | | 2 3 | 11 1 | 42 | | 0.003556 | | 3 2 | 5 1 | 21 | | 0.011705 | | 3 2 | 11 1 | 27 | | -0.003556 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.490149 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.490151 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.490149 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.490151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.003467 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6448 % Double Excitation Contribution : 93.3552 % ||T1||/||T2|| : 0.2668 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 | | -0.167685 | | 2 3 | 2 1 | 33 | | -0.054826 | | 3 2 | 1 1 | 17 | | -0.167685 | | 3 2 | 2 1 | 18 | | -0.054826 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.517941 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.371600 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.371601 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.517940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.051555 Printed all double excitations greater than 0.193241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0259 % Double Excitation Contribution : 99.9741 % ||T1||/||T2|| : 0.0161 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 | | 0.007351 | | 2 3 | 2 1 | 33 | | 0.003485 | | 2 3 | 5 1 | 36 | | 0.006699 | | 3 2 | 1 1 | 17 | | 0.007351 | | 3 2 | 2 1 | 18 | | 0.003485 | | 3 2 | 5 1 | 21 | | 0.006699 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.411779 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.557545 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.557546 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.411779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.003219 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- 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 0.2870486584 7.8109913308 2 0.3467558417 9.4357064364 3 0.4430633088 12.0563659259 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.854527253141910 @@ 4 2 -108.794820069815614 @@ 4 3 -108.698512602719376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2963 % Double Excitation Contribution (+/-): 0.0742 % / 99.6295 % ||T1||/||T2|| : 0.0545 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 | | -0.033292 | | 2 3 | 5 1 | 36 | | 0.011406 | | 3 2 | 1 1 | 17 | | -0.033292 | | 3 2 | 5 1 | 21 | | 0.011406 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488539 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.482811 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.482811 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.010886 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1860 % Double Excitation Contribution (+/-): 0.1713 % / 98.6427 % ||T1||/||T2|| : 0.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.071510 | | 3 2 | 1 1 | 17 | | -0.071510 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.495086 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.473721 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.473721 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.495086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.021781 Printed all double excitations greater than 0.198810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8145 % Double Excitation Contribution (+/-): 7.5625 % / 76.6229 % ||T1||/||T2|| : 0.4334 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 | | 0.259309 | | 2 3 | 2 1 | 33 | | 0.085531 | | 3 2 | 1 1 | 17 | | -0.259309 | | 3 2 | 2 1 | 18 | | -0.085531 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.251582 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.382158 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.405226 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.405226 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.382158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.079535 Printed all double excitations greater than 0.183505 ******************************************************************************* -------------------------- 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 0.1890347527 5.1438972836 2 0.3049998080 8.2994669584 3 0.5398447003 14.6899215542 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.952541158889531 @@ 5 2 -108.836576103585941 @@ 5 3 -108.601731211223722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0019 % Double Excitation Contribution : 4.9981 % ||T1||/||T2|| : 4.3598 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 | | -0.682664 | | 7 3 | 1 1 | 73 | | 0.682664 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.071096 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.050536 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.071096 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.050536 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059263 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3172 % Double Excitation Contribution : 4.6828 % ||T1||/||T2|| : 4.5116 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 | | 0.610434 | | 5 1 | 2 2 | 30 | | 0.300013 | | 6 2 | 1 1 | 57 | | -0.487322 | | 7 3 | 1 1 | 73 | | -0.487322 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.044005 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.043521 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.043521 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046907 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.046907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8558 % Double Excitation Contribution : 6.1442 % ||T1||/||T2|| : 3.9084 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 | | 0.734363 | | 5 1 | 2 2 | 30 | | -0.339738 | | 6 2 | 1 1 | 57 | | 0.306904 | | 7 3 | 1 1 | 73 | | 0.306904 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051932 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051990 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.061952 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069935 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069935 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058907 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.193758 Printed all double excitations greater than 0.049575 ******************************************************************************* -------------------------- 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 0.0455365410 1.2391123140 2 0.1128692168 3.0713276230 3 0.3174745079 8.6389208102 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.096039370501984 @@ 5 2 -109.028706694779430 @@ 5 3 -108.824101403688829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4100 % Double Excitation Contribution (+/-): 0.1705 % / 0.4195 % ||T1||/||T2|| : 12.9803 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 | | 0.690598 | | 7 3 | 1 1 | 73 | | 0.690598 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004353 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003649 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004353 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003649 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005124 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005664 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003424 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005917 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004911 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004668 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005124 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005664 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003424 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005917 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004911 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004668 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006810 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003231 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004708 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003555 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004513 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003126 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003126 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008107 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004708 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008391 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005754 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006673 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004726 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003512 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003401 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006810 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003231 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003555 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004513 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003184 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003184 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006924 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003599 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004082 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003508 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004082 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003779 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010409 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005213 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003971 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006496 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010409 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006496 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003369 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003724 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003112 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003649 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003088 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012410 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003373 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003939 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005942 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003295 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004558 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004800 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004046 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003102 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010602 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003128 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006437 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003362 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010602 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006437 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003102 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006675 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003610 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003494 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003769 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003239 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006924 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003599 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010409 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003649 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003088 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004082 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003508 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003779 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006496 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010409 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005213 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003971 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006496 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003724 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003369 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003112 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004082 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010602 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006437 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003102 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003939 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005942 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003295 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004558 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004800 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004046 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006675 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003362 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003610 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003494 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010602 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003128 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006437 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003102 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012410 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003373 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003769 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003239 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008107 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008391 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005754 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006673 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004726 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003512 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2870 % Double Excitation Contribution (+/-): 0.0915 % / 0.6215 % ||T1||/||T2|| : 11.8004 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 | | 0.695238 | | 7 3 | 1 1 | 73 | | -0.695238 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.018298 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.018298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8840 % Double Excitation Contribution (+/-): 0.1874 % / 0.9286 % ||T1||/||T2|| : 9.4129 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 | | 0.891278 | | 5 1 | 2 2 | 30 | | 0.403376 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030583 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021129 ******************************************************************************* -------------------------- 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 0.1909678692 5.1965000596 2 0.3652061197 9.9377640398 3 0.5921756038 16.1139178741 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.950608042381830 @@ 6 2 -108.776369791816961 @@ 6 3 -108.549400307771833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5566 % Double Excitation Contribution : 5.4434 % ||T1||/||T2|| : 4.1679 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 | | 0.961695 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.116191 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067263 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9139 % Double Excitation Contribution : 4.0861 % ||T1||/||T2|| : 4.8449 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 | | 0.904999 | | 5 2 | 2 1 | 34 | | 0.343389 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.8226 % Double Excitation Contribution : 38.1774 % ||T1||/||T2|| : 1.2725 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 | | 0.454841 | | 6 1 | 1 1 | 1 | | -0.608928 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.427189 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.153940 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.131228 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.277997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.157255 Printed all double excitations greater than 0.123576 ******************************************************************************* -------------------------- 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 0.1476924528 4.0189160784 2 0.3185726600 8.6688030509 3 0.5995454634 16.3144619562 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.993883458733848 @@ 6 2 -108.823003251515701 @@ 6 3 -108.542030448136956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.1716 % / 1.0393 % ||T1||/||T2|| : 9.0323 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 | | 0.978924 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027807 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040048 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0582 % Double Excitation Contribution (+/-): 0.1249 % / 0.8169 % ||T1||/||T2|| : 10.2559 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 | | 0.903813 | | 5 2 | 2 1 | 34 | | 0.374987 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6669 % Double Excitation Contribution (+/-): 0.3732 % / 5.9599 % ||T1||/||T2|| : 3.8458 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 | | -0.344725 | | 5 2 | 2 1 | 34 | | 0.751483 | | 6 1 | 1 1 | 1 | | -0.480609 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.082825 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.068745 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.053077 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.154864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193563 Printed all double excitations greater than 0.050331 ******************************************************************************* -------------------------- 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 0.1909678692 5.1965000596 2 0.3652061197 9.9377640398 3 0.5921756038 16.1139178741 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.950608042381830 @@ 7 2 -108.776369791816961 @@ 7 3 -108.549400307771833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5566 % Double Excitation Contribution : 5.4434 % ||T1||/||T2|| : 4.1679 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 | | 0.961695 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067263 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.116191 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9139 % Double Excitation Contribution : 4.0861 % ||T1||/||T2|| : 4.8449 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 | | 0.904999 | | 5 3 | 2 1 | 42 | | 0.343389 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.8226 % Double Excitation Contribution : 38.1774 % ||T1||/||T2|| : 1.2725 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 | | 0.454841 | | 7 1 | 1 1 | 1 | | -0.608928 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.153940 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.131228 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.427189 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.277997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.157255 Printed all double excitations greater than 0.123576 ******************************************************************************* -------------------------- 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 0.1476924528 4.0189160784 2 0.3185726600 8.6688030509 3 0.5995454634 16.3144619562 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.993883458733862 @@ 7 2 -108.823003251515686 @@ 7 3 -108.542030448136956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.1716 % / 1.0393 % ||T1||/||T2|| : 9.0323 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 | | 0.978924 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040048 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027807 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0582 % Double Excitation Contribution (+/-): 0.1249 % / 0.8169 % ||T1||/||T2|| : 10.2559 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 | | 0.903813 | | 5 3 | 2 1 | 42 | | 0.374987 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6669 % Double Excitation Contribution (+/-): 0.3732 % / 5.9599 % ||T1||/||T2|| : 3.8458 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 | | -0.344725 | | 5 3 | 2 1 | 42 | | 0.751483 | | 7 1 | 1 1 | 1 | | -0.480609 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.068745 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.053077 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.082825 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.154864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193563 Printed all double excitations greater than 0.050331 ******************************************************************************* -------------------------- 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 0.1662276664 4.5232848971 2 0.1890350510 5.1439054007 3 0.6969865401 18.9659685305 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.975348245133347 @@ 8 2 -108.952540860590872 @@ 8 3 -108.444589371497486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5572 % Double Excitation Contribution : 3.4428 % ||T1||/||T2|| : 5.2959 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 | | 0.687481 | | 7 2 | 1 1 | 17 | | -0.687481 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.008057 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.008057 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.009596 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.010693 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.009596 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.010693 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011756 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.009102 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009310 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011756 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.009102 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009310 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010858 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037012 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.019386 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018297 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010708 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010656 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007573 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.029382 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023795 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018077 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010708 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011768 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007467 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012795 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007850 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037012 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.019386 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018297 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010708 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011768 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007467 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010656 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007573 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012795 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007850 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010858 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.029382 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023795 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018077 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010708 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013089 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021051 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007512 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012950 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021051 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012950 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007512 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008737 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008737 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021611 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021611 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013006 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013006 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013089 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007512 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007512 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021051 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012950 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021051 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012950 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021611 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008737 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008737 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021611 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013006 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013006 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010858 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013588 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010708 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.027730 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.017353 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013808 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008251 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015630 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008529 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010708 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011768 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008307 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007467 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020101 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021762 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013492 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010858 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013808 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010708 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020101 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021762 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.013588 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008529 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013492 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008251 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010708 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011768 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007467 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027730 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.017353 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015630 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.007422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0019 % Double Excitation Contribution : 4.9981 % ||T1||/||T2|| : 4.3598 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 | | 0.682664 | | 7 2 | 1 1 | 17 | | 0.682664 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059263 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3422 % Double Excitation Contribution : 14.6578 % ||T1||/||T2|| : 2.4129 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 | | 0.643163 | | 7 2 | 2 1 | 18 | | 0.643161 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.116512 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.105599 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.116512 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.105599 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.139220 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.089587 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.089587 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.139220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.184762 Printed all double excitations greater than 0.076571 ******************************************************************************* -------------------------- 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 0.1128688037 3.0713163840 2 0.1517843175 4.1302613816 3 0.6985749935 19.0091925486 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.028707107805104 @@ 8 2 -108.989791594007954 @@ 8 3 -108.443000918012061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2870 % Double Excitation Contribution (+/-): 0.0915 % / 0.6216 % ||T1||/||T2|| : 11.8003 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 | | 0.695237 | | 7 2 | 1 1 | 17 | | 0.695237 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004390 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003729 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004390 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003729 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005588 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005699 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003667 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005588 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005699 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003667 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006547 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004875 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005004 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006547 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004875 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005004 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008928 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007066 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005427 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003754 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015064 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008848 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008086 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008928 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007066 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005427 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003754 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015064 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008848 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008086 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006577 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003656 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010656 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003926 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003486 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006549 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005298 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004050 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003631 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003487 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012825 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003403 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005823 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004215 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003506 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004626 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003457 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003548 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004880 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010576 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006402 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003660 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006577 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003656 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003486 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003487 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005298 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004050 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010656 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006549 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003631 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003926 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010576 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005823 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003506 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004626 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003457 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004215 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003548 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004880 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006402 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012825 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003403 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003660 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005168 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005303 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003543 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010485 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006456 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005323 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006959 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003935 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005666 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005791 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003395 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003548 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004175 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003708 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006614 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004111 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005168 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005303 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003543 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005323 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005666 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006614 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003935 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004111 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005791 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003395 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003548 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003708 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010485 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006456 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006959 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.1076 % / 1.0365 % ||T1||/||T2|| : 9.2953 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 | | -0.695455 | | 7 2 | 1 1 | 17 | | 0.695455 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029403 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0606 % Double Excitation Contribution (+/-): 0.5128 % / 3.4266 % ||T1||/||T2|| : 4.9381 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 | | 0.679677 | | 7 2 | 2 1 | 18 | | 0.679687 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.043650 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.067749 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.043650 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.067750 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.042975 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.042975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039696 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 : -109.1415759115475907 Iter. 1: Coupled cluster CC3 energy : -109.2148270325304935 Iter. 2: Coupled cluster CC3 energy : -109.1924918237387629 Iter. 3: Coupled cluster CC3 energy : -109.1948011766083795 Iter. 4: Coupled cluster CC3 energy : -109.1958179417041350 Iter. 5: Coupled cluster CC3 energy : -109.1964385620218962 Iter. 6: Coupled cluster CC3 energy : -109.1968251703779202 Iter. 7: Coupled cluster CC3 energy : -109.1969614341712003 Iter. 8: Coupled cluster CC3 energy : -109.1969807236661154 Iter. 9: Coupled cluster CC3 energy : -109.1969863456357928 Iter. 10: Coupled cluster CC3 energy : -109.1969841901649545 Iter. 11: Coupled cluster CC3 energy : -109.1969861386201472 Iter. 12: Coupled cluster CC3 energy : -109.1969866169435619 Iter. 13: Coupled cluster CC3 energy : -109.1969873070100618 Iter. 14: Coupled cluster CC3 energy : -109.1969875388626434 Iter. 15: Coupled cluster CC3 energy : -109.1969875999358521 Iter. 16: Coupled cluster CC3 energy : -109.1969876087657241 CC3 energy converged to within 0.10D-07 is -109.196987608766 Final 2-norm of the CC vector function: 6.12980823D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total RSTAR energy: -109.1415759115 Total CC3 energy: -109.1969876088 +--------------------------------------------+ ! 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= 0.427327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2128158623 5.7910141951 2 0.3409025894 9.2764313373 3 0.3519189599 9.5762020273 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.984171746462295 @@ 1 2 -108.856085019404645 @@ 1 3 -108.845068648912672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8652 % Double Excitation Contribution : 99.1348 % ||T1||/||T2|| : 0.0934 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 | | -0.020457 | | 2 2 | 1 1 | 55 | | -0.055082 | | 2 2 | 2 1 | 56 | | -0.022363 | | 3 3 | 1 1 | 70 | | -0.055082 | | 3 3 | 2 1 | 71 | | -0.022363 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389217 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389217 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.018604 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9363 % Double Excitation Contribution : 99.0637 % ||T1||/||T2|| : 0.0972 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 | | 0.058594 | | 2 2 | 2 1 | 56 | | 0.024687 | | 3 3 | 1 1 | 70 | | -0.058594 | | 3 3 | 2 1 | 71 | | -0.024687 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.356115 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.356115 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.529271 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.529271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.019352 Printed all double excitations greater than 0.199062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8468 % Double Excitation Contribution : 96.1532 % ||T1||/||T2|| : 0.2000 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 | | 0.124607 | | 2 2 | 2 1 | 56 | | 0.046523 | | 3 3 | 1 1 | 70 | | -0.124607 | | 3 3 | 2 1 | 71 | | -0.046523 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.473317 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.473317 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.422558 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.422558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.039227 Printed all double excitations greater than 0.196115 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= 0.351919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215495 5.863913 2 0.344173 9.365420 3 0.354434 9.644630 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= 0.354434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215391 5.861084 2 0.344069 9.362598 3 0.354355 9.642501 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.842632199571540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8821 % Double Excitation Contribution : 99.1179 % ||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 | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.020172 | | 2 2 | 1 1 | 55 | | -0.055688 | | 2 2 | 2 1 | 56 | | -0.022579 | | 3 3 | 1 1 | 70 | | -0.055688 | | 3 3 | 2 1 | 71 | | -0.022579 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389364 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389364 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.018785 Printed all double excitations greater than 0.199116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0131 % Double Excitation Contribution : 98.9869 % ||T1||/||T2|| : 0.1012 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 | | 0.061359 | | 2 2 | 2 1 | 56 | | 0.025353 | | 3 3 | 1 1 | 70 | | -0.061359 | | 3 3 | 2 1 | 71 | | -0.025353 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358498 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358498 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528639 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.020131 Printed all double excitations greater than 0.198984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9840 % Double Excitation Contribution : 96.0160 % ||T1||/||T2|| : 0.2037 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 | | 0.127074 | | 2 2 | 2 1 | 56 | | 0.046957 | | 3 3 | 1 1 | 70 | | -0.127074 | | 3 3 | 2 1 | 71 | | -0.046957 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.471861 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.471861 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.424274 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.424274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.039920 Printed all double excitations greater than 0.195976 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= 0.344069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215749 5.870836 2 0.344499 9.374300 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= 0.344499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215735 5.870442 2 0.344482 9.373828 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.852505747489246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8840 % Double Excitation Contribution : 99.1160 % ||T1||/||T2|| : 0.0944 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 | | -0.020146 | | 2 2 | 1 1 | 55 | | -0.055751 | | 2 2 | 2 1 | 56 | | -0.022613 | | 3 3 | 1 1 | 70 | | -0.055751 | | 3 3 | 2 1 | 71 | | -0.022613 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389389 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389389 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.018804 Printed all double excitations greater than 0.199114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0227 % Double Excitation Contribution : 98.9773 % ||T1||/||T2|| : 0.1016 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 | | 0.061698 | | 2 2 | 2 1 | 56 | | 0.025424 | | 3 3 | 1 1 | 70 | | -0.061698 | | 3 3 | 2 1 | 71 | | -0.025424 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358676 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358676 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528616 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9083 Printed all single excitations greater than 0.020225 Printed all double excitations greater than 0.198975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219934 5.984712 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219814 5.981448 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219818 5.981549 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.977169734009607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9103 % Double Excitation Contribution : 99.0897 % ||T1||/||T2|| : 0.0958 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 | | -0.019708 | | 2 2 | 1 1 | 55 | | -0.056671 | | 2 2 | 2 1 | 56 | | -0.022936 | | 3 3 | 1 1 | 70 | | -0.056671 | | 3 3 | 2 1 | 71 | | -0.022936 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389669 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389669 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.019082 Printed all double excitations greater than 0.199088 -------------------------- 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= 0.524873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795182881 10.3272179533 2 0.4209778610 11.4553903198 3 0.5000577837 13.6072644786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.817469320624539 @@ 1 2 -108.776009747757115 @@ 1 3 -108.696929825095978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0034 % Double Excitation Contribution (+/-): 74.5962 % / 22.4004 % ||T1||/||T2|| : 0.1760 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 | | 0.146859 | | 5 5 | 2 1 | 86 | | 0.062928 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225549 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278158 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225549 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278158 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.034661 Printed all double excitations greater than 0.196974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8969 % Double Excitation Contribution (+/-): 1.5243 % / 89.5789 % ||T1||/||T2|| : 0.3125 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 | | 0.073656 | | 5 5 | 1 1 | 85 | | 0.260796 | | 5 5 | 2 1 | 86 | | 0.090458 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601358 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252437 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601358 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.059655 Printed all double excitations greater than 0.190896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6625 % Double Excitation Contribution (+/-): 0.4852 % / 1.8523 % ||T1||/||T2|| : 6.4638 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 | | 0.958716 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030838 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030838 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036778 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036778 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034127 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030578 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= 0.500058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380816 10.362526 2 0.422049 11.484538 3 0.500617 13.622474 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= 0.500617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380788 10.361778 2 0.422026 11.483921 3 0.500607 13.622201 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.696380909022452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0532 % Double Excitation Contribution (+/-): 74.5604 % / 22.3864 % ||T1||/||T2|| : 0.1775 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 | | 0.147482 | | 5 5 | 2 1 | 86 | | 0.063159 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225442 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278045 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225442 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278045 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.034947 Printed all double excitations greater than 0.196923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9454 % Double Excitation Contribution (+/-): 1.5179 % / 89.5368 % ||T1||/||T2|| : 0.3134 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 | | 0.073984 | | 5 5 | 1 1 | 85 | | 0.261609 | | 5 5 | 2 1 | 86 | | 0.090825 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601069 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252668 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601068 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.059818 Printed all double excitations greater than 0.190845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6703 % Double Excitation Contribution (+/-): 0.4835 % / 1.8462 % ||T1||/||T2|| : 6.4749 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 | | 0.958600 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030764 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030764 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036619 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036619 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034149 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.030527 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= 0.422026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384700 10.468214 2 0.425272 11.572227 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= 0.425272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384543 10.463948 2 0.425143 11.568718 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= 0.425143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384549 10.464109 2 0.425147 11.568851 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.771840158341405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2112 % Double Excitation Contribution (+/-): 74.4466 % / 22.3422 % ||T1||/||T2|| : 0.1821 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 | | 0.149367 | | 5 5 | 2 1 | 86 | | 0.063878 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225012 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277658 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225012 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277658 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.035840 Printed all double excitations greater than 0.196763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1124 % Double Excitation Contribution (+/-): 1.4967 % / 89.3908 % ||T1||/||T2|| : 0.3166 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 | | 0.075071 | | 5 5 | 1 1 | 85 | | 0.264341 | | 5 5 | 2 1 | 86 | | 0.092044 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.600172 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.253272 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.600171 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.253272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.060374 Printed all double excitations greater than 0.190670 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386470 10.516386 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386386 10.514091 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.810601852099481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2950 % Double Excitation Contribution (+/-): 74.3866 % / 22.3185 % ||T1||/||T2|| : 0.1846 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 | | 0.150304 | | 5 5 | 2 1 | 86 | | 0.064237 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.224825 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277476 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.224825 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277476 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.036304 Printed all double excitations greater than 0.196677 ******************************************************************************* -------------------------- 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= 0.503516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856304744 7.7724005809 2 0.3851949477 10.4816877169 3 0.4599306013 12.5153483007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.911357134368913 @@ 2 2 -108.811792661092070 @@ 2 3 -108.737057007510330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5157 % Double Excitation Contribution : 90.4843 % ||T1||/||T2|| : 0.3243 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 | | -0.072085 | | 6 5 | 1 1 | 66 | | 0.290773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213264 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.691069 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.061695 Printed all double excitations greater than 0.190246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1016 % Double Excitation Contribution : 97.8984 % ||T1||/||T2|| : 0.1465 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 | | 0.038830 | | 2 1 | 1 2 | 16 | | -0.046618 | | 6 5 | 1 1 | 66 | | 0.125182 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.413290 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821791 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.245642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.028994 Printed all double excitations greater than 0.197887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.3270 % Double Excitation Contribution : 53.6730 % ||T1||/||T2|| : 0.9290 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 | | 0.659664 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.207391 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.447718 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221213 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.150570 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.298879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.136128 Printed all double excitations greater than 0.146524 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= 0.459931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287852 7.832863 2 0.387373 10.540961 3 0.461031 12.545283 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= 0.461031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287793 7.831250 2 0.387320 10.539509 3 0.461014 12.544841 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.735973180456369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7270 % Double Excitation Contribution : 90.2730 % ||T1||/||T2|| : 0.3283 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 | | -0.073002 | | 6 5 | 1 1 | 66 | | 0.294034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212716 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.690582 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.062376 Printed all double excitations greater than 0.190024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1893 % Double Excitation Contribution : 97.8107 % ||T1||/||T2|| : 0.1496 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 | | 0.039884 | | 2 1 | 1 2 | 16 | | -0.047195 | | 6 5 | 1 1 | 66 | | 0.128008 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.410995 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821691 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.247346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.029593 Printed all double excitations greater than 0.197799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9999 % Double Excitation Contribution : 53.0001 % ||T1||/||T2|| : 0.9417 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 | | 0.664994 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.200274 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.444517 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221367 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.149890 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.295792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.137113 Printed all double excitations greater than 0.145602 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= 0.387320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291343 7.927838 2 0.390812 10.634535 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= 0.390812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291183 7.923497 2 0.390652 10.630192 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= 0.390652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291191 7.923708 2 0.390660 10.630389 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.806327983073089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0598 % Double Excitation Contribution : 89.9402 % ||T1||/||T2|| : 0.3344 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 | | -0.074333 | | 6 5 | 1 1 | 66 | | 0.299116 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211939 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.689848 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.563594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.063434 Printed all double excitations greater than 0.189674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3342 % Double Excitation Contribution : 97.6658 % ||T1||/||T2|| : 0.1546 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 | | 0.041648 | | 2 1 | 1 2 | 16 | | -0.047965 | | 6 5 | 1 1 | 66 | | 0.132576 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.407430 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821463 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.250048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.030556 Printed all double excitations greater than 0.197652 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295601 8.043721 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295417 8.038707 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295425 8.038926 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.901562496694126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4897 % Double Excitation Contribution : 89.5103 % ||T1||/||T2|| : 0.3423 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 | | -0.075989 | | 6 5 | 1 1 | 66 | | 0.305561 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210976 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.688923 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.561471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.064776 Printed all double excitations greater than 0.189220 ******************************************************************************* -------------------------- 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= 0.426033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605939685 7.0911225987 2 0.2967714765 8.0755626696 3 0.3613195128 9.8320040866 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.936393640299869 @@ 2 2 -108.900216132264688 @@ 2 3 -108.835668095921463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8981 % Double Excitation Contribution (+/-): 7.3486 % / 89.7533 % ||T1||/||T2|| : 0.1728 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 | | -0.112682 | | 2 1 | 2 2 | 17 | | -0.048800 | | 2 1 | 3 2 | 18 | | 0.039906 | | 6 5 | 1 1 | 66 | | -0.103731 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258903 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619055 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.034048 Printed all double excitations greater than 0.197081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7310 % Double Excitation Contribution (+/-): 28.0155 % / 47.2535 % ||T1||/||T2|| : 0.5732 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 | | 0.488626 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.516181 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.541739 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.184145 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.338112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.099461 Printed all double excitations greater than 0.173515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5164 % Double Excitation Contribution (+/-): 1.5962 % / 86.8874 % ||T1||/||T2|| : 0.3608 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 | | 0.094824 | | 2 1 | 1 2 | 16 | | 0.079402 | | 6 5 | 1 1 | 66 | | -0.307572 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.421923 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.765260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.067872 Printed all double excitations greater than 0.188131 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= 0.361320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263718 7.176134 2 0.300241 8.169970 3 0.364355 9.914590 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= 0.364355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263575 7.172248 2 0.300085 8.165722 3 0.364219 9.910892 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= 0.364219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263582 7.172422 2 0.300090 8.165877 3 0.364224 9.911032 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.832763890111295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8693 % Double Excitation Contribution (+/-): 7.3389 % / 89.7918 % ||T1||/||T2|| : 0.1719 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 | | -0.114215 | | 2 1 | 2 2 | 17 | | -0.048932 | | 2 1 | 3 2 | 18 | | 0.040117 | | 6 5 | 1 1 | 66 | | -0.100318 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258751 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619125 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.033878 Printed all double excitations greater than 0.197110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8528 % Double Excitation Contribution (+/-): 27.5210 % / 46.6261 % ||T1||/||T2|| : 0.5905 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 | | 0.499547 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.511542 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.538283 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.185646 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.333910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.101691 Printed all double excitations greater than 0.172217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8652 % Double Excitation Contribution (+/-): 1.8102 % / 84.3246 % ||T1||/||T2|| : 0.4012 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 | | 0.098640 | | 2 1 | 1 2 | 16 | | 0.079364 | | 6 5 | 1 1 | 66 | | -0.341833 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.417026 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.753220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.074472 Printed all double excitations greater than 0.185618 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= 0.300090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266507 7.252011 2 0.303311 8.253518 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= 0.303311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266364 7.248123 2 0.303157 8.249314 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= 0.303157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266370 7.248309 2 0.303162 8.249471 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.893825120772405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8461 % Double Excitation Contribution (+/-): 7.3306 % / 89.8233 % ||T1||/||T2|| : 0.1712 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 | | -0.115640 | | 2 1 | 2 2 | 17 | | -0.049062 | | 2 1 | 3 2 | 18 | | 0.040323 | | 6 5 | 1 1 | 66 | | -0.097181 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258617 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619199 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.033741 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9692 % Double Excitation Contribution (+/-): 27.0276 % / 46.0032 % ||T1||/||T2|| : 0.6077 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 | | 0.510190 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.506870 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.534768 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.186862 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.329887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.103864 Printed all double excitations greater than 0.170916 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267979 7.292090 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267910 7.290204 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.929077529708437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8352 % Double Excitation Contribution (+/-): 7.3271 % / 89.8377 % ||T1||/||T2|| : 0.1708 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 | | -0.116434 | | 2 1 | 2 2 | 17 | | -0.049140 | | 2 1 | 3 2 | 18 | | 0.040440 | | 6 5 | 1 1 | 66 | | -0.095484 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258562 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619246 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.033676 Printed all double excitations greater than 0.197144 ******************************************************************************* -------------------------- 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= 0.503516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856304744 7.7724005809 2 0.3851949477 10.4816877169 3 0.4599306013 12.5153483007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.911357134368913 @@ 3 2 -108.811792661092070 @@ 3 3 -108.737057007510330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5157 % Double Excitation Contribution : 90.4843 % ||T1||/||T2|| : 0.3243 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 | | -0.072085 | | 7 5 | 1 1 | 66 | | 0.290773 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.691069 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213264 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.061695 Printed all double excitations greater than 0.190246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1016 % Double Excitation Contribution : 97.8984 % ||T1||/||T2|| : 0.1465 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 | | 0.038830 | | 3 1 | 1 2 | 16 | | -0.046618 | | 7 5 | 1 1 | 66 | | 0.125182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.413290 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.245642 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.028994 Printed all double excitations greater than 0.197887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.3270 % Double Excitation Contribution : 53.6730 % ||T1||/||T2|| : 0.9290 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 | | 0.659664 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221213 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.207391 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.447718 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.150570 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.298879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.136128 Printed all double excitations greater than 0.146524 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= 0.459931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287852 7.832863 2 0.387373 10.540961 3 0.461031 12.545283 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= 0.461031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287793 7.831250 2 0.387320 10.539509 3 0.461014 12.544841 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.735973180456369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7270 % Double Excitation Contribution : 90.2730 % ||T1||/||T2|| : 0.3283 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 | | -0.073002 | | 7 5 | 1 1 | 66 | | 0.294034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.690582 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212716 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.062376 Printed all double excitations greater than 0.190024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1893 % Double Excitation Contribution : 97.8107 % ||T1||/||T2|| : 0.1496 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 | | 0.039884 | | 3 1 | 1 2 | 16 | | -0.047195 | | 7 5 | 1 1 | 66 | | 0.128008 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.410995 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.247346 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.029593 Printed all double excitations greater than 0.197799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9999 % Double Excitation Contribution : 53.0001 % ||T1||/||T2|| : 0.9417 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 | | 0.664994 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221367 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.200274 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.444517 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.149890 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.295792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.137113 Printed all double excitations greater than 0.145602 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= 0.387320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291343 7.927838 2 0.390812 10.634535 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= 0.390812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291183 7.923497 2 0.390652 10.630192 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= 0.390652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291191 7.923708 2 0.390660 10.630389 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.806327983073089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0598 % Double Excitation Contribution : 89.9402 % ||T1||/||T2|| : 0.3344 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 | | -0.074333 | | 7 5 | 1 1 | 66 | | 0.299116 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.689848 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211939 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.563594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.063434 Printed all double excitations greater than 0.189674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3342 % Double Excitation Contribution : 97.6658 % ||T1||/||T2|| : 0.1546 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 | | 0.041648 | | 3 1 | 1 2 | 16 | | -0.047965 | | 7 5 | 1 1 | 66 | | 0.132576 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.407430 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.250048 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.030556 Printed all double excitations greater than 0.197652 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295601 8.043721 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295417 8.038707 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295425 8.038926 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.901562496694126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4897 % Double Excitation Contribution : 89.5103 % ||T1||/||T2|| : 0.3423 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 | | -0.075989 | | 7 5 | 1 1 | 66 | | 0.305561 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.688923 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210976 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.561471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.064776 Printed all double excitations greater than 0.189220 ******************************************************************************* -------------------------- 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= 0.426033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605939685 7.0911225987 2 0.2967714765 8.0755626696 3 0.3613195128 9.8320040866 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.936393640299869 @@ 3 2 -108.900216132264688 @@ 3 3 -108.835668095921477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8981 % Double Excitation Contribution (+/-): 7.3486 % / 89.7533 % ||T1||/||T2|| : 0.1728 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 | | -0.112682 | | 3 1 | 2 2 | 17 | | -0.048800 | | 3 1 | 3 2 | 18 | | 0.039906 | | 7 5 | 1 1 | 66 | | -0.103731 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619055 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258903 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.034048 Printed all double excitations greater than 0.197081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7310 % Double Excitation Contribution (+/-): 28.0155 % / 47.2535 % ||T1||/||T2|| : 0.5732 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 | | 0.488626 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.184145 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.541739 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.516181 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.338112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.099461 Printed all double excitations greater than 0.173515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5164 % Double Excitation Contribution (+/-): 1.5962 % / 86.8874 % ||T1||/||T2|| : 0.3608 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 | | 0.094824 | | 3 1 | 1 2 | 16 | | 0.079402 | | 7 5 | 1 1 | 66 | | -0.307572 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.421923 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.765260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.067872 Printed all double excitations greater than 0.188131 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= 0.361320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263718 7.176134 2 0.300241 8.169970 3 0.364355 9.914590 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= 0.364355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263575 7.172248 2 0.300085 8.165722 3 0.364219 9.910892 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= 0.364219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263582 7.172422 2 0.300090 8.165877 3 0.364224 9.911032 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.832763890111295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8693 % Double Excitation Contribution (+/-): 7.3389 % / 89.7918 % ||T1||/||T2|| : 0.1719 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 | | -0.114215 | | 3 1 | 2 2 | 17 | | -0.048932 | | 3 1 | 3 2 | 18 | | 0.040117 | | 7 5 | 1 1 | 66 | | -0.100318 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619125 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258751 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.033878 Printed all double excitations greater than 0.197110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8528 % Double Excitation Contribution (+/-): 27.5210 % / 46.6261 % ||T1||/||T2|| : 0.5905 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 | | 0.499547 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.185646 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.538283 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.511542 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.333910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.101691 Printed all double excitations greater than 0.172217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8652 % Double Excitation Contribution (+/-): 1.8102 % / 84.3246 % ||T1||/||T2|| : 0.4012 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 | | 0.098640 | | 3 1 | 1 2 | 16 | | 0.079364 | | 7 5 | 1 1 | 66 | | -0.341833 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.417026 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.753220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.074472 Printed all double excitations greater than 0.185618 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= 0.300090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266507 7.252011 2 0.303311 8.253518 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= 0.303311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266364 7.248123 2 0.303157 8.249314 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= 0.303157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266370 7.248309 2 0.303162 8.249471 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.893825120772405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8461 % Double Excitation Contribution (+/-): 7.3306 % / 89.8233 % ||T1||/||T2|| : 0.1712 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 | | -0.115640 | | 3 1 | 2 2 | 17 | | -0.049062 | | 3 1 | 3 2 | 18 | | 0.040323 | | 7 5 | 1 1 | 66 | | -0.097181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619199 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258617 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.033741 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9692 % Double Excitation Contribution (+/-): 27.0276 % / 46.0032 % ||T1||/||T2|| : 0.6077 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 | | 0.510190 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.186862 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.534768 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.506870 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.329887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.103864 Printed all double excitations greater than 0.170916 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267979 7.292090 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267910 7.290204 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.929077529708437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8352 % Double Excitation Contribution (+/-): 7.3271 % / 89.8377 % ||T1||/||T2|| : 0.1708 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 | | -0.116434 | | 3 1 | 2 2 | 17 | | -0.049140 | | 3 1 | 3 2 | 18 | | 0.040440 | | 7 5 | 1 1 | 66 | | -0.095484 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619246 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258562 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.033676 Printed all double excitations greater than 0.197144 ******************************************************************************* -------------------------- 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= 0.427326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831879160 7.7059351858 2 0.3409024573 9.2764277440 3 0.3519185637 9.5761912465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.913799692769672 @@ 4 2 -108.856085151455531 @@ 4 3 -108.845069045099720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||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 | | -0.011125 | | 2 3 | 11 1 | 42 | | 0.003546 | | 3 2 | 5 1 | 21 | | 0.011125 | | 3 2 | 11 1 | 27 | | -0.003546 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489830 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489830 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489830 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.003309 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4956 % Double Excitation Contribution : 99.5044 % ||T1||/||T2|| : 0.0706 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 | | 0.042631 | | 2 3 | 2 1 | 33 | | 0.017961 | | 3 2 | 1 1 | 17 | | 0.042631 | | 3 2 | 2 1 | 18 | | 0.017961 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.266089 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.644057 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.644057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.014080 Printed all double excitations greater than 0.199504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0905 % Double Excitation Contribution : 97.9095 % ||T1||/||T2|| : 0.1461 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 | | -0.091857 | | 2 3 | 2 1 | 33 | | -0.034295 | | 3 2 | 1 1 | 17 | | -0.091857 | | 3 2 | 2 1 | 18 | | -0.034295 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660413 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.028917 Printed all double excitations greater than 0.197898 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= 0.351919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285620 7.772110 2 0.344173 9.365413 3 0.354434 9.644627 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= 0.354434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285540 7.769952 2 0.344068 9.362555 3 0.354352 9.642408 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.842635626427082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011140 | | 2 3 | 11 1 | 42 | | 0.003548 | | 3 2 | 5 1 | 21 | | 0.011140 | | 3 2 | 11 1 | 27 | | -0.003548 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489805 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489805 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489805 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.003313 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5368 % Double Excitation Contribution : 99.4632 % ||T1||/||T2|| : 0.0735 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 | | 0.044664 | | 2 3 | 2 1 | 33 | | 0.018454 | | 3 2 | 1 1 | 17 | | 0.044664 | | 3 2 | 2 1 | 18 | | 0.018454 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259661 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645551 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.014653 Printed all double excitations greater than 0.199462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1658 % Double Excitation Contribution : 97.8342 % ||T1||/||T2|| : 0.1488 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 | | -0.093693 | | 2 3 | 2 1 | 33 | | -0.034622 | | 3 2 | 1 1 | 17 | | -0.093693 | | 3 2 | 2 1 | 18 | | -0.034622 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660778 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.029433 Printed all double excitations greater than 0.197822 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= 0.344068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285865 7.778790 2 0.344500 9.374309 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= 0.344500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285852 7.778421 2 0.344482 9.373822 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.852505962976366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011138 | | 2 3 | 11 1 | 42 | | 0.003547 | | 3 2 | 5 1 | 21 | | 0.011138 | | 3 2 | 11 1 | 27 | | -0.003547 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489802 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489802 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489802 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.003313 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5421 % Double Excitation Contribution : 99.4579 % ||T1||/||T2|| : 0.0738 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 | | 0.044925 | | 2 3 | 2 1 | 33 | | 0.018504 | | 3 2 | 1 1 | 17 | | 0.044925 | | 3 2 | 2 1 | 18 | | 0.018504 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259104 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645663 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.014725 Printed all double excitations greater than 0.199457 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287643 7.827172 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287589 7.825706 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.909398197661901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0275 % Double Excitation Contribution : 99.9725 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | -0.011151 | | 2 3 | 11 1 | 42 | | 0.003549 | | 3 2 | 5 1 | 21 | | 0.011151 | | 3 2 | 11 1 | 27 | | -0.003549 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489784 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489783 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489783 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.003316 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= 0.443063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152863128 5.8582385723 2 0.2669997464 7.2654326836 3 0.3659091958 9.9568957125 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.981701295981068 @@ 4 2 -108.929987862353670 @@ 4 3 -108.831078412979338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2725 % Double Excitation Contribution (+/-): 0.0657 % / 99.6618 % ||T1||/||T2|| : 0.0523 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 | | -0.032154 | | 2 3 | 5 1 | 36 | | 0.010935 | | 3 2 | 1 1 | 17 | | -0.032154 | | 3 2 | 5 1 | 21 | | 0.010935 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483012 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487177 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487177 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.010441 Printed all double excitations greater than 0.199727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8312 % Double Excitation Contribution (+/-): 0.2020 % / 98.9668 % ||T1||/||T2|| : 0.0916 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 | | 0.059824 | | 3 2 | 1 1 | 17 | | -0.059824 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.464341 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498447 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498447 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.018234 Printed all double excitations greater than 0.199167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2728 % Double Excitation Contribution (+/-): 8.1367 % / 87.5905 % ||T1||/||T2|| : 0.2113 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 | | 0.128557 | | 2 3 | 2 1 | 33 | | 0.054588 | | 3 2 | 1 1 | 17 | | -0.128557 | | 3 2 | 2 1 | 18 | | -0.054588 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.473771 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412915 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.329558 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.329558 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.041341 Printed all double excitations greater than 0.195681 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= 0.365909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217996 5.931979 2 0.270136 7.350775 3 0.369194 10.046288 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= 0.369194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217884 5.928914 2 0.270007 7.347262 3 0.369061 10.042671 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= 0.369061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217888 5.929038 2 0.270012 7.347404 3 0.369066 10.042805 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 -108.827921296605609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2720 % Double Excitation Contribution (+/-): 0.0656 % / 99.6624 % ||T1||/||T2|| : 0.0522 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 | | -0.032100 | | 2 3 | 5 1 | 36 | | 0.010944 | | 3 2 | 1 1 | 17 | | -0.032100 | | 3 2 | 5 1 | 21 | | 0.010944 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483116 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487031 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487031 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010430 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8356 % Double Excitation Contribution (+/-): 0.1977 % / 98.9667 % ||T1||/||T2|| : 0.0918 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 | | 0.059954 | | 3 2 | 1 1 | 17 | | -0.059954 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.465823 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.497407 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.497407 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.465823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.018283 Printed all double excitations greater than 0.199163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6088 % Double Excitation Contribution (+/-): 8.2013 % / 87.1898 % ||T1||/||T2|| : 0.2198 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 | | 0.134149 | | 2 3 | 2 1 | 33 | | 0.055792 | | 3 2 | 1 1 | 17 | | -0.134149 | | 3 2 | 2 1 | 18 | | -0.055792 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.462356 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412557 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.334828 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.334828 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 Printed all single excitations greater than 0.042936 Printed all double excitations greater than 0.195337 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= 0.270012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221152 6.017839 2 0.273756 7.449271 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= 0.273756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221032 6.014585 2 0.273619 7.445563 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= 0.273619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221036 6.014703 2 0.273624 7.445697 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.923363261313781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2720 % Double Excitation Contribution (+/-): 0.0655 % / 99.6626 % ||T1||/||T2|| : 0.0522 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 | | -0.032079 | | 2 3 | 5 1 | 36 | | 0.010965 | | 3 2 | 1 1 | 17 | | -0.032079 | | 3 2 | 5 1 | 21 | | 0.010965 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483345 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486757 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486757 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010430 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8419 % Double Excitation Contribution (+/-): 0.1928 % / 98.9653 % ||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 3 | 1 1 | 32 | | 0.060148 | | 3 2 | 1 1 | 17 | | -0.060148 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467555 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.496156 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.496156 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.018351 Printed all double excitations greater than 0.199156 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222680 6.059440 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222630 6.058060 Converged root to diff. 0.000051 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.974357976674852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2719 % Double Excitation Contribution (+/-): 0.0655 % / 99.6626 % ||T1||/||T2|| : 0.0522 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 | | -0.032067 | | 2 3 | 5 1 | 36 | | 0.010974 | | 3 2 | 1 1 | 17 | | -0.032067 | | 3 2 | 5 1 | 21 | | 0.010974 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483388 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486692 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486692 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010429 Printed all double excitations greater than 0.199728 ******************************************************************************* -------------------------- 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= 0.539845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477752756 4.0211698005 2 0.1874452973 5.1006460026 3 0.4509407368 12.2707216444 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.049212333185366 @@ 5 2 -109.009542311488460 @@ 5 3 -108.746046871987829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0951 % Double Excitation Contribution : 3.9049 % ||T1||/||T2|| : 4.9608 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 | | -0.690008 | | 7 3 | 1 1 | 73 | | 0.690008 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.043083 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069705 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043083 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5477 % Double Excitation Contribution : 3.4523 % ||T1||/||T2|| : 5.2883 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 | | 0.309740 | | 5 1 | 2 2 | 30 | | 0.208601 | | 6 2 | 1 1 | 57 | | -0.637149 | | 7 3 | 1 1 | 73 | | -0.637149 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060681 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4685 % Double Excitation Contribution : 7.5315 % ||T1||/||T2|| : 3.5039 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 | | 0.886607 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073443 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076542 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073136 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073136 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068359 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054887 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= 0.450941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153175 4.168115 2 0.203695 5.542821 3 0.457039 12.436655 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= 0.457039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152831 4.158754 2 0.202700 5.515756 3 0.456644 12.425904 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= 0.456644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152853 4.159336 2 0.202759 5.517351 3 0.456667 12.426530 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.740321009843228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0370 % Double Excitation Contribution : 3.9630 % ||T1||/||T2|| : 4.9228 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 | | -0.689651 | | 7 3 | 1 1 | 73 | | 0.689651 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042966 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069408 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042966 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4690 % Double Excitation Contribution : 3.5310 % ||T1||/||T2|| : 5.2269 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 | | 0.338253 | | 5 1 | 2 2 | 30 | | 0.218628 | | 6 2 | 1 1 | 57 | | -0.627861 | | 7 3 | 1 1 | 73 | | -0.627861 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060500 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5120 % Double Excitation Contribution : 7.4880 % ||T1||/||T2|| : 3.5149 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 | | 0.878960 | | 6 2 | 1 1 | 57 | | 0.201610 | | 7 3 | 1 1 | 73 | | 0.201610 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.072828 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076239 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073408 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073408 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068698 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054728 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= 0.202759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164676 4.481063 2 0.233975 6.366774 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= 0.233975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163450 4.447710 2 0.231015 6.286243 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= 0.231015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163567 4.450890 2 0.231305 6.294127 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= 0.231305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163556 4.450589 2 0.231280 6.293454 Converged root to diff. 0.000025 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.965707434976309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9116 % Double Excitation Contribution : 4.0884 % ||T1||/||T2|| : 4.8435 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 | | -0.688872 | | 7 3 | 1 1 | 73 | | 0.688872 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042602 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068646 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042602 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2638 % Double Excitation Contribution : 3.7362 % ||T1||/||T2|| : 5.0760 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 | | 0.397520 | | 5 1 | 2 2 | 30 | | 0.238111 | | 6 2 | 1 1 | 57 | | -0.605816 | | 7 3 | 1 1 | 73 | | -0.605816 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059576 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038658 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166143 4.520971 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166052 4.518511 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.030935368838541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8817 % Double Excitation Contribution : 4.1183 % ||T1||/||T2|| : 4.8251 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 | | -0.688680 | | 7 3 | 1 1 | 73 | | 0.688680 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042487 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068434 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042487 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040587 ******************************************************************************* -------------------------- 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= 0.317475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0515124061 1.4017238747 2 0.1011228034 2.7516914556 3 0.3090322102 8.4091942039 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.145475202637215 @@ 5 2 -109.095864805369686 @@ 5 3 -108.887955398605328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3348 % Double Excitation Contribution (+/-): 0.1579 % / 0.5073 % ||T1||/||T2|| : 12.2198 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 | | 0.693395 | | 7 3 | 1 1 | 73 | | 0.693395 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004297 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004297 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005065 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005826 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005955 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005065 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005826 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005955 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004076 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004329 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003766 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003374 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003374 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006123 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003678 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004076 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004329 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003766 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007326 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004470 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004470 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003912 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003597 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014916 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003545 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006007 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004540 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004912 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006707 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007326 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004470 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003912 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003597 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004470 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003545 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006007 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004540 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004912 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006707 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014916 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006123 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003678 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.1072 % / 0.5704 % ||T1||/||T2|| : 12.1066 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 | | 0.698013 | | 7 3 | 1 1 | 73 | | -0.698013 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003844 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003844 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004647 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005345 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006017 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004550 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004586 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004647 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005345 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006017 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004550 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004586 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009436 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003874 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008567 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009598 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006264 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003437 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004514 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003805 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009813 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006635 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004997 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004822 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005516 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008567 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003922 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009598 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003549 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006264 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003437 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009813 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006635 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004997 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004822 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009436 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003874 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004514 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003805 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006722 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003691 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011380 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006717 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003566 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003465 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004833 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014534 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003755 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005427 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004420 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004217 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003986 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003468 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006601 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003833 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006722 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003691 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003465 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011380 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006717 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003566 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005427 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004420 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003468 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004217 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003986 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006601 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004833 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014534 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003755 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003833 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008095 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005302 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003873 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005516 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008095 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003922 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003549 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005302 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7133 % Double Excitation Contribution (+/-): 0.2000 % / 1.0867 % ||T1||/||T2|| : 8.7588 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 | | 0.900963 | | 5 1 | 2 2 | 30 | | 0.381874 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032357 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022687 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= 0.309032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051585 1.403709 2 0.101382 2.758741 3 0.309158 8.412621 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= 0.309158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051584 1.403679 2 0.101378 2.758639 3 0.309156 8.412575 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.887831140065416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3347 % Double Excitation Contribution (+/-): 0.1579 % / 0.5073 % ||T1||/||T2|| : 12.2195 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 | | 0.693389 | | 7 3 | 1 1 | 73 | | 0.693389 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004298 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004298 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005066 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005828 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005954 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005066 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005828 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005954 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004122 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004080 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004330 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003765 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003375 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003375 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006124 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003679 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004122 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004080 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004330 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003765 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007327 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004471 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004471 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003913 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003596 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014919 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003544 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004542 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004911 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006706 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006706 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007327 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004471 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003913 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003596 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004471 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006706 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003544 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004542 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004911 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006706 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014919 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006124 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003679 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3221 % Double Excitation Contribution (+/-): 0.1072 % / 0.5707 % ||T1||/||T2|| : 12.1044 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 | | 0.698002 | | 7 3 | 1 1 | 73 | | -0.698002 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003846 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003846 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004654 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005351 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006021 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004554 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004588 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004654 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005351 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006021 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004554 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004588 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009429 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003870 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008606 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009628 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006288 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003446 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004503 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003799 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009812 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006634 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003751 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004994 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004820 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005509 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008606 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003920 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009628 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003544 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006288 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003446 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009812 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006634 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004994 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004820 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009429 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003870 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004503 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003799 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003751 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006723 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003692 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011379 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006718 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003565 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003464 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004818 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014527 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003754 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005432 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004423 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004218 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003977 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003469 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006602 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003834 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006723 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003692 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003464 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011379 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006718 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003565 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005432 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004423 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003469 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004218 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003977 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006602 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004818 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014527 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003754 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003834 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008090 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005303 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003874 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005509 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008090 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003920 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003544 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005303 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7137 % Double Excitation Contribution (+/-): 0.1999 % / 1.0864 % ||T1||/||T2|| : 8.7602 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 | | 0.900939 | | 5 1 | 2 2 | 30 | | 0.381919 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032353 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022683 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= 0.101378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053386 1.452717 2 0.106930 2.909715 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= 0.106930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053349 1.451689 2 0.106805 2.906318 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= 0.106805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053349 1.451712 2 0.106808 2.906395 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.090179564024822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3401 % Double Excitation Contribution (+/-): 0.1570 % / 0.5029 % ||T1||/||T2|| : 12.2694 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 | | 0.693063 | | 7 3 | 1 1 | 73 | | 0.693063 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004343 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003418 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004343 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003418 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005130 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005862 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003331 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005992 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004977 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004601 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005130 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005862 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003331 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005992 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004977 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004601 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010644 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004365 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008724 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003268 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004056 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003808 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004189 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003747 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003339 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003339 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008724 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006188 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003268 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003734 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004056 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006868 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005108 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003992 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003873 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010644 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004365 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003808 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004189 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003747 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007323 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004463 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004463 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003923 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011373 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005561 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006740 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011373 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006740 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003585 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004250 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003434 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004122 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003689 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014741 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003898 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003560 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004903 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011503 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006697 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003586 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011503 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006697 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006966 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003698 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003995 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003390 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007323 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011373 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004122 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003689 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004463 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003923 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006740 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011373 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005561 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004121 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006740 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004250 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003434 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003585 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004463 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011503 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006697 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003560 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004903 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006966 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003586 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003698 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011503 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006697 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014741 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003898 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003995 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003390 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006188 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003734 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006868 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005108 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003992 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1052 % / 0.5763 % ||T1||/||T2|| : 12.0723 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 | | 0.697750 | | 7 3 | 1 1 | 73 | | -0.697750 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003895 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003312 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003895 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003312 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004778 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005425 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006089 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004605 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004638 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004778 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005425 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006089 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004605 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004638 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009302 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003798 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009505 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010241 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006782 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003600 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004179 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003618 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009815 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006620 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003726 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004086 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004279 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004970 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004795 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003521 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003521 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005223 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009505 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003812 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010241 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003420 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006782 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003600 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009815 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006620 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004086 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004970 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004795 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009302 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003798 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004179 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003618 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003726 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004279 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006728 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003696 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003559 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011340 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005520 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006715 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003409 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003521 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004202 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003443 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004421 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014464 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003745 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005488 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004445 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004241 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003718 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003467 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011290 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006595 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003838 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003350 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006728 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003696 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004202 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003443 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003717 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003559 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011340 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005520 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004121 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006715 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003409 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003521 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005488 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004445 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003467 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004241 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003718 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011290 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006595 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004421 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014464 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003745 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003838 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003350 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005593 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005728 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003678 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008027 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005708 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005287 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006273 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003870 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005593 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005728 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003678 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005223 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008027 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003812 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003420 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005708 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005287 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006273 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053742 1.462394 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053739 1.462326 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.143248127781817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.1568 % / 0.5021 % ||T1||/||T2|| : 12.2787 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 | | 0.692999 | | 7 3 | 1 1 | 73 | | 0.692999 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004355 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003426 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004355 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003426 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005146 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005872 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003340 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006002 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004984 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004607 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005146 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005872 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003340 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006002 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004984 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004607 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010623 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004352 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008698 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003258 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004042 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003762 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004162 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003739 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003330 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003330 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008698 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006198 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003258 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003747 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004042 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006843 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005094 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003981 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003866 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010623 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004352 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003762 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004162 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003739 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007322 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004460 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004460 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003924 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011361 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005557 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004120 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006738 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011361 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006738 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003582 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004244 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003426 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004115 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003679 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014706 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003891 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003564 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006004 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004898 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011492 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006695 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003584 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011492 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006695 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003697 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003389 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007322 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011361 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004115 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003679 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004460 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003924 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006738 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011361 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005557 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004120 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006738 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004244 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003426 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003582 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004460 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011492 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006695 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003564 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006004 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004898 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003584 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003697 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011492 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006695 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014706 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003891 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003389 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006198 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003747 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006843 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005094 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003981 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 ******************************************************************************* -------------------------- 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= 0.592176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664666071 4.5297868041 2 0.3331136469 9.0644834323 3 0.5254099406 14.2971317618 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.030521001660517 @@ 6 2 -108.863873961832553 @@ 6 3 -108.671577668149581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6042 % Double Excitation Contribution : 5.3958 % ||T1||/||T2|| : 4.1873 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 | | 0.965638 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111275 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063200 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6099 % Double Excitation Contribution : 4.3901 % ||T1||/||T2|| : 4.6667 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 | | 0.920918 | | 5 2 | 2 1 | 34 | | 0.300100 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.075191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1377 % Double Excitation Contribution : 64.8623 % ||T1||/||T2|| : 0.7360 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 | | -0.559403 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596639 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.238556 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.393499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.118554 Printed all double excitations greater than 0.161074 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= 0.525410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169149 4.602791 2 0.336079 9.145183 3 0.529115 14.397949 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= 0.529115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169011 4.599019 2 0.335925 9.140994 3 0.528920 14.392634 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= 0.528920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169018 4.599210 2 0.335933 9.141208 3 0.528931 14.392952 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.668056355686929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5477 % Double Excitation Contribution : 5.4523 % ||T1||/||T2|| : 4.1642 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 | | 0.965229 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112726 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064215 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6732 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 | | 0.920287 | | 5 2 | 2 1 | 34 | | 0.301842 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.074493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8906 % Double Excitation Contribution : 64.1094 % ||T1||/||T2|| : 0.7482 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 | | -0.564938 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592300 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.234668 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.392925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.119818 Printed all double excitations greater than 0.160137 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= 0.335933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175208 4.767661 2 0.342950 9.332145 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= 0.342950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175017 4.762452 2 0.342731 9.326174 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= 0.342731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175023 4.762609 2 0.342737 9.326355 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.854250371852643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4333 % Double Excitation Contribution : 5.5667 % ||T1||/||T2|| : 4.1187 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 | | 0.964349 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.115730 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.066232 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6494 % Double Excitation Contribution : 4.3506 % ||T1||/||T2|| : 4.6889 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 | | 0.918793 | | 5 2 | 2 1 | 34 | | 0.305933 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041716 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179138 4.874583 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179048 4.872134 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.017939969748014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3781 % Double Excitation Contribution : 5.6219 % ||T1||/||T2|| : 4.0973 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 | | 0.963863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117305 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067245 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.052355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047421 ******************************************************************************* -------------------------- 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= 0.599545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1278036216 3.4777134499 2 0.2943184395 8.0088121376 3 0.5229036669 14.2289325841 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.069183987199310 @@ 6 2 -108.902669169253826 @@ 6 3 -108.674083941891240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7456 % Double Excitation Contribution (+/-): 0.2171 % / 1.0373 % ||T1||/||T2|| : 8.8723 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 | | 0.983099 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040146 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9721 % Double Excitation Contribution (+/-): 0.1374 % / 0.8905 % ||T1||/||T2|| : 9.8124 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 | | 0.921860 | | 5 2 | 2 1 | 34 | | 0.336043 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027632 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4071 % Double Excitation Contribution (+/-): 10.8360 % / 69.7568 % ||T1||/||T2|| : 0.4907 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 | | -0.143727 | | 5 2 | 2 1 | 34 | | 0.097257 | | 6 1 | 1 1 | 1 | | -0.384754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.564293 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.300565 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.548803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.088107 Printed all double excitations greater than 0.179547 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= 0.522904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130600 3.553817 2 0.297233 8.088122 3 0.527797 14.362093 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= 0.527797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130435 3.549329 2 0.297058 8.083368 3 0.527503 14.354081 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= 0.527503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130445 3.549592 2 0.297068 8.083639 3 0.527520 14.354555 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.669467386134698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.2152 % / 1.0456 % ||T1||/||T2|| : 8.8493 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 | | 0.982891 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040605 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9768 % Double Excitation Contribution (+/-): 0.1365 % / 0.8867 % ||T1||/||T2|| : 9.8350 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 | | 0.921042 | | 5 2 | 2 1 | 34 | | 0.338047 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027388 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5966 % Double Excitation Contribution (+/-): 10.2640 % / 68.1394 % ||T1||/||T2|| : 0.5248 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 | | -0.145180 | | 5 2 | 2 1 | 34 | | 0.103332 | | 6 1 | 1 1 | 1 | | -0.410059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.550781 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.292521 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.549190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.092944 Printed all double excitations greater than 0.177091 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= 0.297068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136906 3.725403 2 0.303999 8.272241 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= 0.303999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136744 3.721005 2 0.303824 8.267477 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= 0.303824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136748 3.721111 2 0.303828 8.267592 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.893159191060377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7286 % Double Excitation Contribution (+/-): 0.2102 % / 1.0612 % ||T1||/||T2|| : 8.8123 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 | | 0.982399 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041475 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.1344 % / 0.8770 % ||T1||/||T2|| : 9.8931 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 | | 0.919025 | | 5 2 | 2 1 | 34 | | 0.342849 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.026776 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.020922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020114 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140241 3.816151 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140179 3.814469 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.056808461705515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2070 % / 1.0663 % ||T1||/||T2|| : 8.8054 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 | | 0.982139 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.022655 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041799 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 ******************************************************************************* -------------------------- 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= 0.592176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664666071 4.5297868041 2 0.3331136469 9.0644834323 3 0.5254099406 14.2971317618 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.030521001660517 @@ 7 2 -108.863873961832567 @@ 7 3 -108.671577668149581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6042 % Double Excitation Contribution : 5.3958 % ||T1||/||T2|| : 4.1873 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 | | 0.965638 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063200 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111275 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6099 % Double Excitation Contribution : 4.3901 % ||T1||/||T2|| : 4.6667 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 | | 0.920918 | | 5 3 | 2 1 | 42 | | 0.300100 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.075191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1377 % Double Excitation Contribution : 64.8623 % ||T1||/||T2|| : 0.7360 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 | | -0.559403 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.238556 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596639 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.393499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.118554 Printed all double excitations greater than 0.161074 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= 0.525410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169149 4.602791 2 0.336079 9.145183 3 0.529115 14.397949 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= 0.529115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169011 4.599019 2 0.335925 9.140994 3 0.528920 14.392634 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= 0.528920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169018 4.599210 2 0.335933 9.141208 3 0.528931 14.392952 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.668056355686943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5477 % Double Excitation Contribution : 5.4523 % ||T1||/||T2|| : 4.1642 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 | | 0.965229 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064215 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112726 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6732 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 | | 0.920287 | | 5 3 | 2 1 | 42 | | 0.301842 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.074493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8906 % Double Excitation Contribution : 64.1094 % ||T1||/||T2|| : 0.7482 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 | | -0.564938 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.234668 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592300 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.392925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.119818 Printed all double excitations greater than 0.160137 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= 0.335933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175208 4.767661 2 0.342950 9.332145 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= 0.342950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175017 4.762452 2 0.342731 9.326174 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= 0.342731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175023 4.762609 2 0.342737 9.326355 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.854250371852658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4333 % Double Excitation Contribution : 5.5667 % ||T1||/||T2|| : 4.1187 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 | | 0.964349 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.066232 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.115730 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6494 % Double Excitation Contribution : 4.3506 % ||T1||/||T2|| : 4.6889 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 | | 0.918793 | | 5 3 | 2 1 | 42 | | 0.305933 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041716 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179138 4.874583 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179048 4.872134 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.017939969748014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3781 % Double Excitation Contribution : 5.6219 % ||T1||/||T2|| : 4.0973 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 | | 0.963863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067245 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117305 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.052355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047421 ******************************************************************************* -------------------------- 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= 0.599545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1278036216 3.4777134499 2 0.2943184395 8.0088121376 3 0.5229036669 14.2289325841 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.069183987199310 @@ 7 2 -108.902669169253841 @@ 7 3 -108.674083941891240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7456 % Double Excitation Contribution (+/-): 0.2171 % / 1.0373 % ||T1||/||T2|| : 8.8723 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 | | 0.983099 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040146 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9721 % Double Excitation Contribution (+/-): 0.1374 % / 0.8905 % ||T1||/||T2|| : 9.8124 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 | | 0.921860 | | 5 3 | 2 1 | 42 | | 0.336043 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027632 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4071 % Double Excitation Contribution (+/-): 10.8360 % / 69.7568 % ||T1||/||T2|| : 0.4907 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 | | -0.143727 | | 5 3 | 2 1 | 42 | | 0.097257 | | 7 1 | 1 1 | 1 | | -0.384754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.300565 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.564293 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.548803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.088107 Printed all double excitations greater than 0.179547 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= 0.522904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130600 3.553817 2 0.297233 8.088122 3 0.527797 14.362093 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= 0.527797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130435 3.549329 2 0.297058 8.083368 3 0.527503 14.354081 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= 0.527503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130445 3.549592 2 0.297068 8.083639 3 0.527520 14.354555 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.669467386134698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.2152 % / 1.0456 % ||T1||/||T2|| : 8.8493 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 | | 0.982891 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040605 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9768 % Double Excitation Contribution (+/-): 0.1365 % / 0.8867 % ||T1||/||T2|| : 9.8350 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 | | 0.921042 | | 5 3 | 2 1 | 42 | | 0.338047 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027388 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5966 % Double Excitation Contribution (+/-): 10.2640 % / 68.1394 % ||T1||/||T2|| : 0.5248 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 | | -0.145180 | | 5 3 | 2 1 | 42 | | 0.103332 | | 7 1 | 1 1 | 1 | | -0.410059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.292521 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.550781 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.549190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.092944 Printed all double excitations greater than 0.177091 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= 0.297068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136906 3.725403 2 0.303999 8.272241 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= 0.303999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136744 3.721005 2 0.303824 8.267477 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= 0.303824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136748 3.721111 2 0.303828 8.267592 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.893159191060377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7286 % Double Excitation Contribution (+/-): 0.2102 % / 1.0612 % ||T1||/||T2|| : 8.8123 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 | | 0.982399 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041475 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.1344 % / 0.8770 % ||T1||/||T2|| : 9.8931 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 | | 0.919025 | | 5 3 | 2 1 | 42 | | 0.342849 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.026776 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.020922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020114 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140241 3.816151 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140179 3.814469 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.056808461705529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2070 % / 1.0663 % ||T1||/||T2|| : 8.8054 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 | | 0.982139 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041799 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.022655 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 ******************************************************************************* -------------------------- 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= 0.696987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1132709031 3.0822580650 2 0.1355766150 3.6892273601 3 0.6526054128 17.7582966259 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.083716705630863 @@ 8 2 -109.061410993785415 @@ 8 3 -108.544382195940059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6062 % Double Excitation Contribution : 2.3938 % ||T1||/||T2|| : 6.3856 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 | | 0.694856 | | 7 2 | 1 1 | 17 | | -0.694856 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008472 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008472 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009250 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007502 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007425 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009250 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007502 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007425 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011193 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007075 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006291 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.018268 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008236 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.008752 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010976 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009458 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007046 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.014319 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014056 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009714 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010976 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012209 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010689 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007083 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.018268 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008236 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008752 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010976 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012209 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009458 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007046 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010689 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007083 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011193 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007075 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006291 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.014319 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014056 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009714 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010976 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013095 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007267 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021827 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007677 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006310 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013048 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021827 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013048 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006195 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007659 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007677 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007972 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007972 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022452 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022452 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013176 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.006193 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.006193 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013176 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007373 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006895 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013095 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007267 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007677 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007677 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006310 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021827 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013048 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021827 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013048 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006195 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007659 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022452 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007972 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007972 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022452 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013176 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.006193 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013176 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.006193 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007373 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006895 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011193 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007075 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010976 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008696 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014633 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008733 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006828 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006397 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010976 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014746 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009431 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012209 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007144 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007392 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008239 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006291 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010000 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013402 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006340 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011193 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007075 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010976 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010000 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008733 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013402 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008696 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010976 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014746 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009431 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012209 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007144 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007392 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006291 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014633 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006397 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006340 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008239 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.006189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2277 % Double Excitation Contribution : 3.7723 % ||T1||/||T2|| : 5.0507 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 | | 0.690818 | | 7 2 | 1 1 | 17 | | 0.690818 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043224 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070283 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043224 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9360 % Double Excitation Contribution : 23.0640 % ||T1||/||T2|| : 1.8264 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 | | 0.614092 | | 7 2 | 2 1 | 18 | | 0.614092 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140890 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122792 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140890 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122792 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.185868 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108567 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108567 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.185868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.175426 Printed all double excitations greater than 0.096050 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= 0.652605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117426 3.195331 2 0.139448 3.794586 3 0.654508 17.810069 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= 0.654508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117260 3.190801 2 0.139292 3.790342 3 0.654428 17.807889 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.542559700249512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5752 % Double Excitation Contribution : 2.4248 % ||T1||/||T2|| : 6.3436 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 | | 0.694639 | | 7 2 | 1 1 | 17 | | -0.694639 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006573 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006573 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008580 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008580 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009327 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007559 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007494 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009327 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007559 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007494 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011204 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007079 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006299 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.019267 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008908 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009253 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010947 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009541 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007082 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.015119 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014658 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010160 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010947 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012220 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007704 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010812 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007125 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.019267 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008908 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009253 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010947 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012220 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007704 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009541 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007082 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010812 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007125 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011204 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007079 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006299 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.015119 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014658 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010160 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010947 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013116 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007274 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021844 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007695 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006321 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013059 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021844 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013059 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007616 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007695 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008040 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008040 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022466 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022466 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013186 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013186 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007386 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006906 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013116 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007274 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007695 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007695 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006321 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021844 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013059 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021844 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013059 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007616 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022466 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008040 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008040 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022466 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013186 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013186 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007386 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006906 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011204 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007079 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010947 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008692 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014709 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008735 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006851 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006393 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010947 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014327 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009215 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012220 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007123 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007388 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008252 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006299 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007704 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010623 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013438 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006354 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011204 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007079 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010947 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010623 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008735 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013438 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008692 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010947 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014327 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009215 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012220 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007123 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007388 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006299 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007704 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014709 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006393 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006354 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008252 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.006229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1889 % Double Excitation Contribution : 3.8111 % ||T1||/||T2|| : 5.0239 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 | | 0.690580 | | 7 2 | 1 1 | 17 | | 0.690580 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043194 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070127 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043194 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1568 % Double Excitation Contribution : 22.8432 % ||T1||/||T2|| : 1.8378 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 | | 0.614869 | | 7 2 | 2 1 | 18 | | 0.614869 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140896 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122373 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140896 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122373 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.184945 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107528 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107528 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.184945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.175678 Printed all double excitations greater than 0.095589 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= 0.139292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146378 3.983149 2 0.167013 4.544665 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= 0.167013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145348 3.955134 2 0.166016 4.517527 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= 0.166016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145385 3.956114 2 0.166051 4.518477 Converged root to diff. -0.000035 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.030936613216170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3072 % Double Excitation Contribution : 2.6928 % ||T1||/||T2|| : 6.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.692862 | | 7 2 | 1 1 | 17 | | -0.692862 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006845 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006845 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006642 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009370 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006642 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009370 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009933 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008025 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007999 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009933 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008025 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007999 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011243 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025981 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013292 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012608 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010770 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010060 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007312 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020379 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018564 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013109 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010770 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012251 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011651 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007414 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025981 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013292 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012608 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010770 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012251 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010060 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007312 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011651 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007414 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011243 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020379 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018564 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013109 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010770 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013234 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007326 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021898 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007782 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013117 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021898 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013117 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007290 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007782 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008442 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008442 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022503 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022503 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013235 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013235 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007437 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013234 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007326 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007782 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007782 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021898 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013117 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021898 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013117 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007290 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022503 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008442 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008442 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022503 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013235 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013235 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007437 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011243 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010770 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009941 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009429 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008626 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015125 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008728 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010770 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011286 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007595 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012251 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006940 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007340 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008327 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014701 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013534 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011243 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010770 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014701 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008728 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013534 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008626 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010770 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011286 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007595 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012251 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006940 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007340 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009941 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009429 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015125 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008327 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.006564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8830 % Double Excitation Contribution : 4.1170 % ||T1||/||T2|| : 4.8259 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 | | 0.688688 | | 7 2 | 1 1 | 17 | | 0.688688 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.042498 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068444 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.042498 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040581 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146155 3.977088 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146126 3.976298 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.050861344660888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2989 % Double Excitation Contribution : 2.7011 % ||T1||/||T2|| : 6.0019 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 | | 0.692808 | | 7 2 | 1 1 | 17 | | -0.692808 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006853 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006853 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006676 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009392 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006676 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009392 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009951 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008038 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008013 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009951 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008038 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008013 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011242 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026148 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013405 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012695 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010766 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010071 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007317 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020512 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018663 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013186 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010766 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012250 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011670 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007422 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026148 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013405 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012695 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010766 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012250 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010071 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007317 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011670 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007422 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011242 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020512 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018663 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013186 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010766 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013236 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007328 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021897 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007784 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013118 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021897 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013118 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007281 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007784 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008451 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008451 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022502 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022502 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013236 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013236 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007440 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013236 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007328 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007784 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007784 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021897 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013118 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021897 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013118 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007281 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022502 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008451 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008451 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022502 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013236 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013236 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007440 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011242 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010766 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010130 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009550 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008623 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015132 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008727 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010766 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011202 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007548 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012250 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006934 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007337 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008329 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014808 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013533 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011242 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010766 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014808 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008727 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013533 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008623 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010766 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011202 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007548 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012250 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006934 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007337 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010130 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009550 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015132 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008329 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.006574 ******************************************************************************* -------------------------- 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= 0.698575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0839810364 2.2852402465 2 0.1133280116 3.0838120646 3 0.6089724853 16.5709842713 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.113006572414136 @@ 8 2 -109.083659597196487 @@ 8 3 -108.588015123446354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3351 % Double Excitation Contribution (+/-): 0.1136 % / 0.5514 % ||T1||/||T2|| : 12.2224 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 | | 0.698729 | | 7 2 | 1 1 | 17 | | 0.698729 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003713 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003713 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004250 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005090 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004250 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005090 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005801 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004391 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004428 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005801 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004391 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004428 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003671 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003694 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005590 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003803 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011590 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006211 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005859 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003671 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003694 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005590 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003803 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006376 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011590 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004239 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006211 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003883 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005859 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006688 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003674 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011434 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004165 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003489 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003499 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006710 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005512 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004101 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003735 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003411 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003679 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003745 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006038 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014572 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005223 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004114 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004339 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004733 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005325 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011395 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006604 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003813 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003327 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006688 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003674 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003499 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003745 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005512 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004101 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011434 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006710 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003411 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003679 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003735 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004165 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003489 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011395 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005223 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004339 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004114 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004733 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005325 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006604 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006038 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014572 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003813 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003327 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005613 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005745 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003674 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007214 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003559 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003286 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005519 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004331 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003632 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003797 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004260 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003876 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006355 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003981 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005613 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005745 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003674 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003883 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006355 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003981 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005519 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004331 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003632 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003797 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003876 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006376 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004239 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007214 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003286 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004260 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8588 % Double Excitation Contribution (+/-): 0.1310 % / 1.0102 % ||T1||/||T2|| : 9.3074 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 | | -0.698692 | | 7 2 | 1 1 | 17 | | 0.698692 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023248 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035952 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023248 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8970 % Double Excitation Contribution (+/-): 0.8073 % / 96.2957 % ||T1||/||T2|| : 0.1727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.039482 | | 6 3 | 2 1 | 34 | | -0.060277 | | 7 2 | 2 1 | 18 | | -0.060277 | | 8 1 | 1 2 | 9 | | -0.129587 | | 8 1 | 2 2 | 10 | | 0.043953 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672394 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.034041 Printed all double excitations greater than 0.197082 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= 0.608972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089262 2.428938 2 0.118840 3.233808 3 0.614154 16.711977 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= 0.614154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088992 2.421587 2 0.118555 3.226038 3 0.613868 16.704189 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= 0.613868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089006 2.421989 2 0.118570 3.226457 3 0.613883 16.704607 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.583104580941935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3315 % Double Excitation Contribution (+/-): 0.1117 % / 0.5568 % ||T1||/||T2|| : 12.1900 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 | | 0.698529 | | 7 2 | 1 1 | 17 | | 0.698529 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003747 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003747 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004365 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005164 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004365 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005164 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005862 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004435 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004473 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005862 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004435 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004473 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004129 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004028 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005622 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003815 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011978 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006503 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006075 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004129 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004028 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005622 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003815 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006125 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011978 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006503 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003793 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006075 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006700 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003679 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011425 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004180 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003488 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003514 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006714 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005517 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004106 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003740 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003414 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003647 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003744 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005691 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014575 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003752 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005283 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004149 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004361 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004521 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005321 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003466 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011383 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006605 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003820 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003335 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006700 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003679 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003514 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003744 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005517 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004106 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011425 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006714 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003414 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003647 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003740 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004180 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003488 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011383 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005283 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004361 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004149 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003466 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004521 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005321 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006605 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005691 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014575 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003752 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003820 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003335 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005614 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005747 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003676 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007210 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003560 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003279 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005230 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004183 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003612 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003787 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004267 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003877 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005857 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003983 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005614 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005747 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003676 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003793 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005857 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003983 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005230 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004183 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003612 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003787 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003877 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006125 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007210 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003279 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004267 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8577 % Double Excitation Contribution (+/-): 0.1292 % / 1.0131 % ||T1||/||T2|| : 9.3030 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 | | -0.698513 | | 7 2 | 1 1 | 17 | | 0.698513 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023003 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035708 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023003 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0295 % Double Excitation Contribution (+/-): 0.8023 % / 96.1681 % ||T1||/||T2|| : 0.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.040511 | | 6 3 | 2 1 | 34 | | -0.063299 | | 7 2 | 2 1 | 18 | | -0.063299 | | 8 1 | 1 2 | 9 | | -0.131321 | | 8 1 | 2 2 | 10 | | 0.044161 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671602 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.034811 Printed all double excitations greater than 0.196947 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= 0.118570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106530 2.898836 2 0.137416 3.739271 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= 0.137416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106084 2.886681 2 0.136918 3.725732 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= 0.136918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106095 2.886999 2 0.136931 3.726075 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.060056875122925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3191 % Double Excitation Contribution (+/-): 0.1054 % / 0.5754 % ||T1||/||T2|| : 12.0777 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 | | 0.697786 | | 7 2 | 1 1 | 17 | | 0.697786 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003888 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003306 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003888 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003306 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004759 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005410 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004759 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005410 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006079 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004594 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004631 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006079 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004594 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004631 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005572 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005073 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003777 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005691 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013131 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007389 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006740 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005572 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005073 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003777 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005691 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005255 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013131 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003823 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007389 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003440 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006740 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003695 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011346 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004204 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003448 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003557 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006716 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004121 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003410 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003525 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004476 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014480 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003749 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005477 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004241 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004439 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003545 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003751 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005289 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011296 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003836 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003351 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003695 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003557 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004121 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011346 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006716 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003410 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003525 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004204 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003448 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011296 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005477 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004439 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004241 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003751 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003545 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005289 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004476 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014480 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003749 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003836 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003351 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005595 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005731 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004289 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003754 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007128 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004208 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003528 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004219 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003642 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006275 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003526 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003731 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004230 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004073 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003947 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005595 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005731 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003440 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004230 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004073 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004208 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003947 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004219 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003642 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006275 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003526 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003731 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005255 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004289 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003823 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003754 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007128 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.1231 % / 1.0173 % ||T1||/||T2|| : 9.3107 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 | | -0.697870 | | 7 2 | 1 1 | 17 | | 0.697870 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021924 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034566 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021924 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106823 2.906806 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106807 2.906359 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.090180874888077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1052 % / 0.5762 % ||T1||/||T2|| : 12.0728 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 | | 0.697756 | | 7 2 | 1 1 | 17 | | 0.697756 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003895 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003311 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003895 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003311 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004775 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005424 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004775 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005424 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006088 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004604 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004638 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006088 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004604 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004638 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005624 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005119 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003808 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005690 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007427 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006766 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005624 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005119 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003808 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005690 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005225 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003815 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007427 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003422 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006766 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003696 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011342 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004202 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003444 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003559 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006715 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004122 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003409 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003522 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004429 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014469 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005487 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004240 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004445 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003724 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005288 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011292 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003837 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003350 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003696 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003559 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004122 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011342 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006715 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003409 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003522 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004202 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003444 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011292 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005487 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004445 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004240 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003724 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005288 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004429 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014469 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003837 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003350 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005593 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005729 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004348 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003795 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007118 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004203 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003523 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004183 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003621 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006273 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003521 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003728 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004168 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004115 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003942 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005593 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005729 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003422 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004168 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004115 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004203 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003942 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004183 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003621 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006273 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003521 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003728 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005225 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004348 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003815 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003795 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007118 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6393106390 Total MP2 energy: -109.2482346430 Total CC2 energy: -109.2942887799 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5402235 | 14.70023 | 118565.347 | 91.99 | | ^1Ag | 2 | 0.6176818 | 16.80798 | 135565.478 | 84.47 | | ^1Ag | 3 | 0.6343488 | 17.26151 | 139223.467 | 88.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5195430 | 14.13749 | 114026.516 | 96.99 | | ^3Ag | 2 | 0.5744678 | 15.63206 | 126081.108 | 95.76 | | ^3Ag | 3 | 0.6271000 | 17.06426 | 137632.531 | 96.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 | | ^1B3u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 | | ^1B3u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 | | ^3B3u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 | | ^3B3u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 | | ^1B2u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 | | ^1B2u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 | | ^3B2u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 | | ^3B2u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6343487 | 17.26151 | 139223.451 | 83.34 | | ^1B1g | 2 | 0.6417187 | 17.46205 | 140840.978 | 84.72 | | ^1B1g | 3 | 0.8808207 | 23.96835 | 193317.795 | 18.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6345048 | 17.26575 | 139257.700 | 95.92 | | ^3B1g | 2 | 0.6411893 | 17.44765 | 140724.790 | 95.12 | | ^3B1g | 3 | 0.8809339 | 23.97143 | 193342.632 | 45.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2721283 | 7.40499 | 59725.268 | 96.79 | | ^1B1u | 2 | 0.3523180 | 9.58706 | 77324.853 | 95.83 | | ^1B1u | 3 | 0.5007499 | 13.62610 | 109901.896 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1551201 | 4.22103 | 34044.923 | 99.28 | | ^3B1u | 2 | 0.2012692 | 5.47681 | 44173.484 | 99.24 | | ^3B1u | 3 | 0.3673583 | 9.99633 | 80625.823 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 | | ^1B2g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 | | ^1B2g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 | | ^3B2g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 | | ^3B2g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 | | ^1B3g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 | | ^1B3g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 | | ^3B3g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 | | ^3B3g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2427067 | 6.60438 | 53267.954 | 97.32 | | ^1Au | 2 | 0.2721285 | 7.40499 | 59725.293 | 96.79 | | ^1Au | 3 | 0.7505366 | 20.42314 | 164723.736 | 93.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2012679 | 5.47678 | 44173.193 | 99.24 | | ^3Au | 2 | 0.2399055 | 6.52816 | 52653.179 | 99.01 | | ^3Au | 3 | 0.7475753 | 20.34256 | 164073.810 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7540653069 2 ^1Ag -108.6766070081 3 ^1Ag -108.6599399854 1 ^3Ag -108.7747457423 2 ^3Ag -108.7198209780 3 ^3Ag -108.6671888215 1 ^1B3u -108.8433352215 2 ^1B3u -108.7222781129 3 ^1B3u -108.6665275917 1 ^3B3u -108.9021790970 2 ^3B3u -108.7394214444 3 ^3B3u -108.6766283541 1 ^1B2u -108.8433352215 2 ^1B2u -108.7222781129 3 ^1B2u -108.6665275917 1 ^3B2u -108.9021790970 2 ^3B2u -108.7394214444 3 ^3B2u -108.6766283541 1 ^1B1g -108.6599400567 2 ^1B1g -108.6525700594 3 ^1B1g -108.4134680891 1 ^3B1g -108.6597840063 2 ^3B1g -108.6530994541 3 ^3B1g -108.4133549234 1 ^1B1u -109.0221604342 2 ^1B1u -108.9419708242 3 ^1B1u -108.7935388929 1 ^3B1u -109.1391686942 2 ^3B1u -109.0930195747 3 ^3B1u -108.9269304949 1 ^1B2g -109.0581126943 2 ^1B2g -108.8504286833 3 ^1B2g -108.6471057403 1 ^3B2g -109.0922179522 2 ^3B2g -108.8936667569 3 ^3B2g -108.6539056345 1 ^1B3g -109.0581126943 2 ^1B3g -108.8504286833 3 ^1B3g -108.6471057403 1 ^3B3g -109.0922179522 2 ^3B3g -108.8936667569 3 ^3B3g -108.6539056345 1 ^1Au -109.0515821216 2 ^1Au -109.0221603212 3 ^1Au -108.5437522093 1 ^3Au -109.0930209004 2 ^3Au -109.0543832411 3 ^3Au -108.5467134893 Total SCF energy: -108.6393106390 Total RSTAR energy: -109.2942887799 Total CCSD energy: -109.1415759115 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2880913 | 7.83936 | 63228.730 | 1.27 | | ^1Ag | 2 | 0.4199229 | 11.42668 | 92162.415 | 11.56 | | ^1Ag | 3 | 0.4273266 | 11.62815 | 93787.351 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4761939 | 12.95789 | 104512.475 | 14.30 | | ^3Ag | 2 | 0.5163409 | 14.05035 | 113323.729 | 32.10 | | ^3Ag | 3 | 0.5248728 | 14.28252 | 115196.272 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 | | ^1B3u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 | | ^1B3u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 | | ^3B3u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 | | ^3B3u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 | | ^1B2u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 | | ^1B2u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 | | ^3B2u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 | | ^3B2u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3491434 | 9.50067 | 76628.108 | 0.03 | | ^1B1g | 2 | 0.4199227 | 11.42668 | 92162.374 | 6.64 | | ^1B1g | 3 | 0.4273264 | 11.62814 | 93787.305 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2870487 | 7.81099 | 62999.898 | 0.30 | | ^3B1g | 2 | 0.3467558 | 9.43571 | 76104.110 | 1.19 | | ^3B1g | 3 | 0.4430633 | 12.05637 | 97241.155 | 15.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1890348 | 5.14390 | 41488.332 | 95.00 | | ^1B1u | 2 | 0.3049998 | 8.29947 | 66939.720 | 95.32 | | ^1B1u | 3 | 0.5398447 | 14.68992 | 118482.216 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0455365 | 1.23911 | 9994.115 | 99.41 | | ^3B1u | 2 | 0.1128692 | 3.07133 | 24771.930 | 99.29 | | ^3B1u | 3 | 0.3174745 | 8.63892 | 69677.600 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 | | ^1B2g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 | | ^1B2g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 | | ^3B2g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 | | ^3B2g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 | | ^1B3g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 | | ^1B3g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 | | ^3B3g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 | | ^3B3g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1662277 | 4.52328 | 36482.755 | 96.56 | | ^1Au | 2 | 0.1890351 | 5.14391 | 41488.398 | 95.00 | | ^1Au | 3 | 0.6969865 | 18.96597 | 152970.863 | 85.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1128688 | 3.07132 | 24771.839 | 99.29 | | ^3Au | 2 | 0.1517843 | 4.13026 | 33312.807 | 98.86 | | ^3Au | 3 | 0.6985750 | 19.00919 | 153319.488 | 96.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8534846177 2 ^1Ag -108.7216530482 3 ^1Ag -108.7142492941 1 ^3Ag -108.6653820344 2 ^3Ag -108.6252350062 3 ^3Ag -108.6167030719 1 ^1B3u -108.7665463094 2 ^1B3u -108.6643920845 3 ^1B3u -108.6380603694 1 ^3B3u -108.7851177199 2 ^3B3u -108.7723506978 3 ^3B3u -108.7155427243 1 ^1B2u -108.7665463094 2 ^1B2u -108.6643920845 3 ^1B2u -108.6380603694 1 ^3B2u -108.7851177199 2 ^3B2u -108.7723506978 3 ^3B2u -108.7155427243 1 ^1B1g -108.7924325572 2 ^1B1g -108.7216532321 3 ^1B1g -108.7142495044 1 ^3B1g -108.8545272531 2 ^3B1g -108.7948200698 3 ^3B1g -108.6985126027 1 ^1B1u -108.9525411589 2 ^1B1u -108.8365761036 3 ^1B1u -108.6017312112 1 ^3B1u -109.0960393705 2 ^3B1u -109.0287066948 3 ^3B1u -108.8241014037 1 ^1B2g -108.9506080424 2 ^1B2g -108.7763697918 3 ^1B2g -108.5494003078 1 ^3B2g -108.9938834587 2 ^3B2g -108.8230032515 3 ^3B2g -108.5420304481 1 ^1B3g -108.9506080424 2 ^1B3g -108.7763697918 3 ^1B3g -108.5494003078 1 ^3B3g -108.9938834587 2 ^3B3g -108.8230032515 3 ^3B3g -108.5420304481 1 ^1Au -108.9753482451 2 ^1Au -108.9525408606 3 ^1Au -108.4445893715 1 ^3Au -109.0287071078 2 ^3Au -108.9897915940 3 ^3Au -108.4430009180 Total SCF energy: -108.6393106390 Total RSTAR energy: -109.1415759115 Total CC3 energy: -109.1969876088 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2198179 | 5.98155 | 48244.447 | 0.91 | | ^1Ag | 2 | 0.3444819 | 9.37383 | 75605.029 | 1.02 | | ^1Ag | 3 | 0.3543554 | 9.64250 | 77772.022 | 3.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3863858 | 10.51409 | 84801.871 | 3.29 | | ^3Ag | 2 | 0.4251475 | 11.56885 | 93309.079 | 9.11 | | ^3Ag | 3 | 0.5006067 | 13.62220 | 109870.470 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 | | ^1B3u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 | | ^1B3u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 | | ^3B3u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 | | ^3B3u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 | | ^1B2u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 | | ^1B2u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 | | ^3B2u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 | | ^3B2u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2875894 | 7.82571 | 63118.579 | 0.03 | | ^1B1g | 2 | 0.3444816 | 9.37382 | 75604.982 | 0.54 | | ^1B1g | 3 | 0.3543520 | 9.64241 | 77771.270 | 2.17 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2226296 | 6.05806 | 48861.556 | 0.27 | | ^3B1g | 2 | 0.2736243 | 7.44570 | 60053.602 | 0.84 | | ^3B1g | 3 | 0.3690663 | 10.04281 | 81000.692 | 4.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1660522 | 4.51851 | 36444.254 | 95.88 | | ^1B1u | 2 | 0.2312802 | 6.29345 | 50760.130 | 96.26 | | ^1B1u | 3 | 0.4566666 | 12.42653 | 100226.733 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0537395 | 1.46233 | 11794.453 | 99.34 | | ^3B1u | 2 | 0.1068080 | 2.90639 | 23441.656 | 99.32 | | ^3B1u | 3 | 0.3091565 | 8.41258 | 67852.001 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 | | ^1B2g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 | | ^1B2g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 | | ^3B2g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 | | ^3B2g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 | | ^1B3g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 | | ^1B3g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 | | ^3B3g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 | | ^3B3g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1461263 | 3.97630 | 32071.008 | 97.30 | | ^1Au | 2 | 0.1660510 | 4.51848 | 36443.981 | 95.88 | | ^1Au | 3 | 0.6544279 | 17.80789 | 143630.323 | 77.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1068067 | 2.90636 | 23441.368 | 99.32 | | ^3Au | 2 | 0.1369307 | 3.72607 | 30052.822 | 98.86 | | ^3Au | 3 | 0.6138830 | 16.70461 | 134731.750 | 3.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9771697340 2 ^1Ag -108.8525057475 3 ^1Ag -108.8426321996 1 ^3Ag -108.8106018521 2 ^3Ag -108.7718401583 3 ^3Ag -108.6963809090 1 ^1B3u -108.9015624967 2 ^1B3u -108.8063279831 3 ^1B3u -108.7359731805 1 ^3B3u -108.9290775297 2 ^3B3u -108.8938251208 3 ^3B3u -108.8327638901 1 ^1B2u -108.9015624967 2 ^1B2u -108.8063279831 3 ^1B2u -108.7359731805 1 ^3B2u -108.9290775297 2 ^3B2u -108.8938251208 3 ^3B2u -108.8327638901 1 ^1B1g -108.9093981977 2 ^1B1g -108.8525059630 3 ^1B1g -108.8426356264 1 ^3B1g -108.9743579767 2 ^3B1g -108.9233632613 3 ^3B1g -108.8279212966 1 ^1B1u -109.0309353688 2 ^1B1u -108.9657074350 3 ^1B1u -108.7403210098 1 ^3B1u -109.1432481278 2 ^3B1u -109.0901795640 3 ^3B1u -108.8878311401 1 ^1B2g -109.0179399697 2 ^1B2g -108.8542503719 3 ^1B2g -108.6680563557 1 ^3B2g -109.0568084617 2 ^3B2g -108.8931591911 3 ^3B2g -108.6694673861 1 ^1B3g -109.0179399697 2 ^1B3g -108.8542503719 3 ^1B3g -108.6680563557 1 ^3B3g -109.0568084617 2 ^3B3g -108.8931591911 3 ^3B3g -108.6694673861 1 ^1Au -109.0508613447 2 ^1Au -109.0309366132 3 ^1Au -108.5425597002 1 ^3Au -109.0901808749 2 ^3Au -109.0600568751 3 ^3Au -108.5831045809 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62767.912 15755.966 Date and time (Linux) : Fri Jan 24 00:29:03 2020 Host name : nazare023.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 26 minutes 11 seconds Total wall time used in DALTON: 4 hours 22 minutes 37 seconds Date and time (Linux) : Fri Jan 24 00:29:03 2020 Host name : nazare023.cluster