************************************************************************ *************** 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 20:06:24 2020 Host name : nazare090.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 3.100 ******************************************************************* *********** 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 1.55000000 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 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 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: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 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 2.61 seconds Total CPU time used in HERMIT: 2.82 seconds Total wall time used in HERMIT: 0.72 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 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:06:24 2020 Host name : nazare090.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 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.486329994 1.62D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011370 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.593681512 2.78D-01 -1.07D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011869 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.597926755 6.79D-02 -4.25D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011975 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.598395303 1.31D-02 -4.69D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011473 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.598416134 2.88D-03 -2.08D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011524 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.598417039 5.77D-04 -9.05D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011486 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.598417073 7.07D-05 -3.34D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011490 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.598417073 9.64D-06 -6.21D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011490 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.598417073 9.88D-07 -1.21D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.598417073296 9.88D-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 -15.80725283 -1.18477682 -0.55648584 0.26471381 0.41710221 0.78614058 1.14252996 1.23617571 1.52659063 2.43090320 2.59921713 2.92575219 2.97768947 3.20314328 3.92040557 6.35326020 6.79946085 7.10562466 7.11147984 8.69531453 8.70719196 8.87171033 9.33389068 2 B3u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759 2.56795592 3.12697357 3.20637864 6.75653469 7.01817204 8.59686255 8.70140558 8.85149919 9.23881003 10.77261426 25.84176696 3 B2u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759 2.56795592 3.12697357 3.20637864 6.75653469 7.01817204 8.59686255 8.70140558 8.85149919 9.23881003 10.77261426 25.84176696 4 B1g 0.78614058 2.43090320 2.92575219 6.79946085 7.10562466 8.70719196 8.87171033 10.56157277 5 B1u -15.80668851 -0.92336397 0.16658385 0.36204814 0.55987015 1.01983028 1.22505784 1.39355032 2.38679392 2.97705909 3.01167747 3.09410279 3.16568499 4.12983494 5.00865899 6.75221660 7.12578210 7.58567969 8.05669452 8.66667697 9.01815286 9.20208912 6 B2g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444 3.16778630 3.25248952 3.85187266 7.22927453 7.99847364 8.62863460 8.78367238 9.36841225 9.93495169 12.85769940 26.01570416 7 B3g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444 3.16778630 3.25248952 3.85187266 7.22927453 7.99847364 8.62863460 8.78367238 9.36841225 9.93495169 12.85769940 26.01570416 8 Au 1.01983028 2.97705909 3.16568499 7.12578210 7.58567969 9.01815286 9.20208912 11.01695721 E(LUMO) : -0.03416917 au (symmetry 7) - E(HOMO) : -0.46232243 au (symmetry 2) ------------------------------------------ gap : 0.42815326 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.610 0.334 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.598417073296 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.404868686199 @ Final gradient norm: 0.000000988137 Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.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 -0.0060 0.0038 0.0911 -0.0162 -0.0000 -0.2354 2 N :s 0.0046 0.6513 0.1938 0.0863 -0.0484 -0.0000 -1.3898 3 N :s 0.0016 0.0058 -0.0045 -0.7867 0.1615 0.0000 2.0252 4 N :s -0.0059 -0.0064 0.0043 -0.2504 0.0928 -0.0000 -1.6445 5 N :s -0.0026 -0.0544 0.1069 3.2381 -0.3825 0.0000 -3.8576 6 N :pz -0.0089 -0.1159 0.6607 -0.0969 -0.2255 -0.0000 -0.0667 7 N :pz 0.0049 0.0003 -0.0093 0.1139 0.9083 0.0000 0.1629 8 N :pz 0.0054 0.0024 -0.0036 -0.5322 -3.8881 -0.0000 -0.5952 9 N :pz 0.0021 0.0160 -0.0211 0.2116 1.5332 -0.0000 0.3552 10 N :dxx -0.0006 0.0015 0.0008 -0.0294 0.0024 0.0810 0.0799 11 N :dyy -0.0006 0.0015 0.0008 -0.0294 0.0024 -0.0810 0.0799 12 N :dzz -0.0008 0.0030 -0.0021 -0.0326 0.0159 0.0000 0.0549 13 N :dxx 0.0019 -0.0054 0.0008 -0.0574 0.0180 -0.3641 0.1169 14 N :dyy 0.0019 -0.0054 0.0008 -0.0574 0.0180 0.3641 0.1169 15 N :dzz 0.0029 0.0002 -0.0062 -0.0485 -0.0223 -0.0000 0.1938 16 N :dxx 0.0005 -0.0011 -0.0042 -0.5805 0.1320 0.3641 1.3650 17 N :dyy 0.0005 -0.0011 -0.0042 -0.5805 0.1320 -0.3641 1.3650 18 N :dzz 0.0004 0.0084 -0.0194 -0.5896 0.1354 0.0000 1.0765 19 N :fxxz -0.0003 0.0000 -0.0000 0.0034 0.0257 -0.0002 0.0034 20 N :fyyz -0.0003 0.0000 -0.0000 0.0034 0.0257 0.0002 0.0034 21 N :fzzz -0.0002 -0.0003 0.0004 0.0035 0.0217 0.0000 0.0036 22 N :fxxz -0.0002 0.0008 -0.0017 0.0523 0.4217 -0.0040 0.0737 23 N :fyyz -0.0002 0.0008 -0.0017 0.0523 0.4217 0.0040 0.0737 24 N :fzzz -0.0003 -0.0016 0.0008 0.0577 0.4168 0.0000 0.0641 25 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 0.0343 0.0252 26 N :g500 -0.0003 0.0009 0.0001 -0.0173 0.0013 0.0000 0.0504 27 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 0.0340 0.0408 28 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 -0.0343 0.0252 29 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 -0.0340 0.0408 30 N :g500 -0.0003 0.0007 -0.0006 -0.0100 0.0078 0.0000 0.0186 Orbital 8 9 10 11 12 13 1 N :s -0.0523 -0.0361 -0.0000 -0.0686 0.0000 0.4153 2 N :s -0.4107 -0.2525 -0.0000 0.0700 0.0000 1.0019 3 N :s 0.4598 0.4370 -0.0000 1.2041 -0.0000 -5.0727 4 N :s -1.0861 -1.0642 0.0000 -2.3465 0.0000 7.8588 5 N :s -0.1279 -0.0405 -0.0000 -0.2474 -0.0000 3.0249 6 N :pz -0.2344 0.7198 0.0000 -0.5662 0.0000 -0.2092 7 N :pz -1.3476 2.3231 -0.0000 0.2898 -0.0000 0.1501 8 N :pz 5.8110 -9.0482 0.0000 -0.8676 0.0000 -0.7741 9 N :pz -1.1768 0.6767 0.0000 0.0033 0.0000 0.0480 10 N :dxx -0.0165 -0.0155 0.0213 -0.0161 -0.1845 -0.1742 11 N :dyy -0.0165 -0.0155 -0.0213 -0.0161 0.1845 -0.1742 12 N :dzz 0.0672 0.0717 -0.0000 0.1249 -0.0000 -0.1500 13 N :dxx 0.1525 0.1614 -0.1200 0.4753 1.2880 -0.2764 14 N :dyy 0.1525 0.1614 0.1200 0.4753 -1.2880 -0.2764 15 N :dzz -0.1601 -0.2629 0.0000 -0.6573 0.0000 -0.5310 16 N :dxx -0.0822 0.0358 0.0706 0.0420 -0.2881 -1.4433 17 N :dyy -0.0822 0.0358 -0.0706 0.0420 0.2881 -1.4433 18 N :dzz 0.6712 0.4314 -0.0000 0.5702 -0.0000 -1.3648 19 N :fxxz -0.0357 0.0587 -0.0357 0.0154 -0.0017 0.0105 20 N :fyyz -0.0357 0.0587 0.0357 0.0154 0.0017 0.0105 21 N :fzzz -0.0330 0.0499 -0.0000 0.0099 -0.0000 0.0077 22 N :fxxz -0.6276 1.0358 0.3396 0.1109 0.0123 0.0732 23 N :fyyz -0.6276 1.0358 -0.3396 0.1109 -0.0123 0.0732 24 N :fzzz -0.6144 1.0673 -0.0000 0.2588 -0.0000 0.1756 25 N :g500 -0.0058 -0.0065 0.0099 -0.0104 -0.0890 -0.0572 26 N :g500 -0.0116 -0.0131 0.0000 -0.0208 -0.0000 -0.1144 27 N :g500 0.0152 0.0192 0.0055 0.0340 -0.0861 -0.1023 28 N :g500 -0.0058 -0.0065 -0.0099 -0.0104 0.0890 -0.0572 29 N :g500 0.0152 0.0192 -0.0055 0.0340 0.0861 -0.1023 30 N :g500 0.0202 0.0327 -0.0000 0.0539 -0.0000 -0.0512 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6192 0.3636 -0.1725 -0.7968 0.1492 -0.0000 -0.6959 2 N :px 0.0030 -0.8186 0.0769 -2.3188 -0.3622 0.0000 2.0167 3 N :px -0.0525 3.5707 -0.3483 9.5245 1.5473 -0.0000 -8.8554 4 N :px 0.0525 -1.2059 0.0745 -0.8119 -0.2157 0.0000 0.7947 5 N :dxz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 -0.0000 -0.1077 6 N :dxz -0.0039 0.0788 0.5908 -0.0304 1.4312 -0.0000 0.8110 7 N :dxz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 0.0000 -0.2334 8 N :fxxx 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746 9 N :fxyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746 10 N :fxzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 0.0000 0.0775 11 N :fxxx 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694 12 N :fxyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694 13 N :fxzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 -0.0000 1.2768 14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543 15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543 16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 0.0000 -0.0503 Orbital 8 9 10 11 1 N :px -0.1830 0.0757 -0.0000 -4.1812 2 N :px 0.5633 -0.1971 -0.0000 0.6045 3 N :px -2.5091 0.8341 0.0000 5.3574 4 N :px 0.1995 -0.0822 0.0000 0.8434 5 N :dxz 0.2729 0.1342 0.0000 0.1431 6 N :dxz -1.9772 -0.2357 -0.0000 -0.5875 7 N :dxz 0.4869 -0.0107 -0.0000 0.0487 8 N :fxxx 0.0182 -0.0248 -0.0034 0.1450 9 N :fxyy 0.0182 -0.0248 0.0102 0.1450 10 N :fxzz 0.0412 0.0367 -0.0000 0.0907 11 N :fxxx 0.4513 -0.1044 -0.0032 -0.5293 12 N :fxyy 0.4513 -0.1044 0.0095 -0.5293 13 N :fxzz 0.1185 -0.1701 -0.0000 -0.4954 14 N :g500 0.1357 0.1837 -0.1433 0.0677 15 N :g500 0.1357 0.1837 0.4300 0.0677 16 N :g500 0.1179 -0.1762 0.0000 0.0519 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6192 0.3636 -0.1725 -0.7968 0.1492 0.0000 -0.6959 2 N :py 0.0030 -0.8186 0.0769 -2.3188 -0.3622 -0.0000 2.0167 3 N :py -0.0525 3.5707 -0.3483 9.5245 1.5473 0.0000 -8.8554 4 N :py 0.0525 -1.2059 0.0745 -0.8119 -0.2157 -0.0000 0.7947 5 N :dyz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 0.0000 -0.1077 6 N :dyz -0.0039 0.0788 0.5908 -0.0304 1.4312 0.0000 0.8110 7 N :dyz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 -0.0000 -0.2334 8 N :fxxy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746 9 N :fyyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746 10 N :fyzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 -0.0000 0.0775 11 N :fxxy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694 12 N :fyyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694 13 N :fyzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 0.0000 1.2768 14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543 15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543 16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 -0.0000 -0.0503 Orbital 8 9 10 11 1 N :py -0.1830 0.0757 -0.0000 -4.1812 2 N :py 0.5633 -0.1971 0.0000 0.6045 3 N :py -2.5091 0.8341 0.0000 5.3574 4 N :py 0.1995 -0.0822 0.0000 0.8434 5 N :dyz 0.2729 0.1342 0.0000 0.1431 6 N :dyz -1.9772 -0.2357 -0.0000 -0.5875 7 N :dyz 0.4869 -0.0107 0.0000 0.0487 8 N :fxxy 0.0182 -0.0248 0.0102 0.1450 9 N :fyyy 0.0182 -0.0248 -0.0034 0.1450 10 N :fyzz 0.0412 0.0367 0.0000 0.0907 11 N :fxxy 0.4513 -0.1044 0.0095 -0.5293 12 N :fyyy 0.4513 -0.1044 -0.0032 -0.5293 13 N :fyzz 0.1185 -0.1701 -0.0000 -0.4954 14 N :g500 0.1357 0.1837 0.4300 0.0677 15 N :g500 0.1357 0.1837 -0.1433 0.0677 16 N :g500 0.1179 -0.1762 0.0000 0.0519 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1621 0.0426 -0.3689 -0.1945 0.0000 -0.1420 2.4252 2 N :dxy -0.7282 -0.2400 2.5760 0.8307 -0.0000 0.4567 -8.8733 3 N :dxy 0.7281 0.1412 -0.5762 -0.0643 0.0000 -0.0688 0.7014 4 N :fxyz -0.0004 -0.0714 -0.0034 0.0201 -0.0000 0.8204 0.0604 5 N :fxyz -0.0080 0.6792 0.0246 0.0564 0.0000 -0.3367 -0.0237 6 N :g500 0.0687 0.0198 -0.1779 -0.1632 0.2040 -0.0385 0.8847 7 N :g500 0.0687 0.0198 -0.1779 -0.1632 -0.2040 -0.0385 0.8847 8 N :g500 0.0680 0.0110 -0.1721 0.3602 0.0000 -0.0735 0.9251 Orbital 8 1 N :dxy -2.3671 2 N :dxy 14.2135 3 N :dxy -0.7669 6 N :g500 -1.5693 7 N :g500 -1.5693 8 N :g500 -1.5985 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0026 0.0134 0.0663 0.0730 0.0000 -0.1713 2 N :s 0.0041 0.7112 -0.2818 0.2256 0.0865 0.0000 -0.9945 3 N :s 0.0014 0.0150 -0.0935 -0.5118 -0.9584 0.0000 1.3860 4 N :s -0.0050 0.0073 0.0191 -0.2933 -1.5758 -0.0000 -0.7764 5 N :s -0.0027 -0.0234 -0.6620 1.8682 10.8812 0.0000 -1.9893 6 N :pz -0.0086 0.1761 0.6059 -0.5261 0.2082 0.0000 -0.6255 7 N :pz 0.0056 -0.0034 0.1259 0.2649 -0.4246 -0.0000 -0.5287 8 N :pz 0.0021 -0.0103 -0.5758 -1.2122 1.8738 -0.0000 2.1567 9 N :pz 0.0020 -0.0148 1.0223 1.1027 -4.1500 -0.0000 -0.9530 10 N :dxx -0.0006 0.0023 -0.0047 -0.0167 -0.0342 0.0804 0.0391 11 N :dyy -0.0006 0.0023 -0.0047 -0.0167 -0.0342 -0.0804 0.0391 12 N :dzz -0.0009 0.0019 -0.0072 -0.0294 -0.0142 0.0000 0.0733 13 N :dxx 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 -0.3574 0.1547 14 N :dyy 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 0.3574 0.1547 15 N :dzz 0.0029 -0.0061 0.0227 0.0053 -0.1617 0.0000 -0.0183 16 N :dxx 0.0005 0.0043 -0.0414 -0.3631 -1.0274 0.4457 0.7956 17 N :dyy 0.0005 0.0043 -0.0414 -0.3631 -1.0274 -0.4457 0.7956 18 N :dzz 0.0010 0.0011 -0.1180 -0.6364 -0.6366 -0.0000 1.6301 19 N :fxxz -0.0002 0.0001 0.0052 0.0109 -0.0128 -0.0007 -0.0230 20 N :fyyz -0.0002 0.0001 0.0052 0.0109 -0.0128 0.0007 -0.0230 21 N :fzzz -0.0002 0.0001 0.0027 0.0072 -0.0079 -0.0000 -0.0120 22 N :fxxz 0.0001 0.0003 0.0636 0.1294 -0.1838 0.0072 -0.2715 23 N :fyyz 0.0001 0.0003 0.0636 0.1294 -0.1838 -0.0072 -0.2715 24 N :fzzz -0.0000 0.0006 0.0754 0.1643 -0.2424 0.0000 -0.3539 25 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 0.0329 0.0111 26 N :g500 -0.0003 0.0010 -0.0013 -0.0087 -0.0241 0.0000 0.0221 27 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 0.0332 0.0312 28 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 -0.0329 0.0111 29 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 -0.0332 0.0312 30 N :g500 -0.0003 0.0006 -0.0031 -0.0103 -0.0001 0.0000 0.0260 Orbital 8 9 10 11 12 1 N :s 0.1630 0.0387 -0.0000 0.1066 -0.3860 2 N :s 0.9916 0.2285 -0.0000 0.2024 -0.9218 3 N :s -1.9805 -1.2059 -0.0000 -0.5839 5.9196 4 N :s 0.2623 0.3521 0.0000 1.0402 -8.0285 5 N :s 11.2229 0.8937 -0.0000 -2.8227 -8.5634 6 N :pz -0.3503 -0.2320 -0.0000 -0.4588 0.0791 7 N :pz -0.4548 -4.3439 0.0000 0.7366 0.0246 8 N :pz 1.8336 17.9304 0.0000 -3.3922 0.0175 9 N :pz -3.5489 -0.0723 0.0000 1.9971 1.8865 10 N :dxx -0.0735 -0.0025 -0.1376 -0.0166 0.1722 11 N :dyy -0.0735 -0.0025 0.1376 -0.0166 0.1722 12 N :dzz -0.0125 -0.0427 -0.0000 -0.0793 0.1413 13 N :dxx -0.0646 -0.1519 1.0144 -0.2738 0.2967 14 N :dyy -0.0646 -0.1519 -1.0144 -0.2738 0.2967 15 N :dzz -0.3371 -0.0286 -0.0000 0.4798 0.7819 16 N :dxx -1.8085 -0.5302 -0.2572 0.1916 2.1714 17 N :dyy -1.8085 -0.5302 0.2572 0.1916 2.1714 18 N :dzz -0.4679 -2.1677 0.0000 -1.0787 1.2549 19 N :fxxz -0.0169 -0.0918 0.0177 0.0519 0.0034 20 N :fyyz -0.0169 -0.0918 -0.0177 0.0519 0.0034 21 N :fzzz -0.0048 -0.0760 0.0000 0.0276 -0.0099 22 N :fxxz -0.2058 -1.6878 -0.2031 0.5915 -0.0018 23 N :fyyz -0.2058 -1.6878 0.2031 0.5915 -0.0018 24 N :fzzz -0.3165 -1.9372 0.0000 0.8393 0.1429 25 N :g500 -0.0255 -0.0051 -0.0648 0.0012 0.0605 26 N :g500 -0.0510 -0.0101 -0.0000 0.0025 0.1210 27 N :g500 -0.0372 -0.0200 -0.0709 -0.0155 0.1178 28 N :g500 -0.0255 -0.0051 0.0648 0.0012 0.0605 29 N :g500 -0.0372 -0.0200 0.0709 -0.0155 0.1178 30 N :g500 0.0007 -0.0052 -0.0000 -0.0410 0.0359 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621 2 N :px 0.0506 0.9166 -0.9293 -2.5766 -0.0000 1.3048 -2.2462 3 N :px -0.2527 -3.9617 3.8854 10.4681 0.0000 -5.7625 9.5788 4 N :px 0.2389 1.8837 -1.1286 -0.9249 -0.0000 0.9623 -0.7550 5 N :dxz 0.0001 -0.0086 0.1349 -0.0678 -0.0000 -0.1790 -0.1086 6 N :dxz 0.0087 0.0572 -0.5899 0.3156 0.0000 1.6077 1.0043 7 N :dxz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445 8 N :fxxx 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719 9 N :fxyy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719 10 N :fxzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821 11 N :fxxx 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399 12 N :fxyy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399 13 N :fxzz 0.0255 0.4242 -0.4466 -1.1613 -0.0000 0.8547 -1.2106 14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442 15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442 16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 -0.0000 -0.0908 -0.0544 Orbital 8 9 10 1 N :px 0.1218 -0.0000 0.9816 2 N :px 0.7309 -0.0000 -0.1927 3 N :px -2.8189 0.0000 -1.0631 4 N :px -0.1527 -0.0000 -0.3542 5 N :dxz 0.0461 0.0000 0.6149 6 N :dxz -0.1766 -0.0000 -2.2323 7 N :dxz 1.1127 0.0000 0.4599 8 N :fxxx -0.0026 0.0072 0.0162 9 N :fxyy -0.0026 -0.0215 0.0162 10 N :fxzz 0.0656 0.0000 -0.2012 11 N :fxxx 0.4428 0.0012 0.0904 12 N :fxyy 0.4428 -0.0037 0.0904 13 N :fxzz -0.4927 -0.0000 0.0062 14 N :g500 0.0217 -0.1451 0.0746 15 N :g500 0.0217 0.4354 0.0746 16 N :g500 -0.0011 0.0000 0.4231 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621 2 N :py 0.0506 0.9166 -0.9293 -2.5766 0.0000 1.3048 -2.2462 3 N :py -0.2527 -3.9617 3.8854 10.4681 -0.0000 -5.7625 9.5788 4 N :py 0.2389 1.8837 -1.1286 -0.9249 0.0000 0.9623 -0.7550 5 N :dyz 0.0001 -0.0086 0.1349 -0.0678 0.0000 -0.1790 -0.1086 6 N :dyz 0.0087 0.0572 -0.5899 0.3156 -0.0000 1.6077 1.0043 7 N :dyz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445 8 N :fxxy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719 9 N :fyyy 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719 10 N :fyzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821 11 N :fxxy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399 12 N :fyyy 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399 13 N :fyzz 0.0255 0.4242 -0.4466 -1.1613 0.0000 0.8547 -1.2106 14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442 15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442 16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 0.0000 -0.0908 -0.0544 Orbital 8 9 10 1 N :py 0.1218 -0.0000 0.9816 2 N :py 0.7309 -0.0000 -0.1927 3 N :py -2.8189 0.0000 -1.0631 4 N :py -0.1527 -0.0000 -0.3542 5 N :dyz 0.0461 0.0000 0.6149 6 N :dyz -0.1766 -0.0000 -2.2323 7 N :dyz 1.1127 0.0000 0.4599 8 N :fxxy -0.0026 -0.0215 0.0162 9 N :fyyy -0.0026 0.0072 0.0162 10 N :fyzz 0.0656 0.0000 -0.2012 11 N :fxxy 0.4428 -0.0037 0.0904 12 N :fyyy 0.4428 0.0012 0.0904 13 N :fyzz -0.4927 -0.0000 0.0062 14 N :g500 0.0217 0.4354 0.0746 15 N :g500 0.0217 -0.1451 0.0746 16 N :g500 -0.0011 0.0000 0.4231 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1609 0.2751 -0.1661 0.0000 0.2109 0.6425 1.8502 2 N :dxy -0.7148 -2.0287 1.2404 -0.0000 -0.9292 -2.1034 -5.7230 3 N :dxy 0.8914 0.5145 -0.5479 0.0000 0.1284 0.1199 0.6659 4 N :fxyz -0.0014 -0.0353 -0.0641 -0.0000 -0.1582 -0.7970 0.2718 5 N :fxyz 0.0144 0.4062 0.7499 0.0000 -0.0405 0.4781 -0.1803 6 N :g500 0.0658 0.1297 -0.0786 0.2042 0.0183 0.2269 0.5372 7 N :g500 0.0658 0.1297 -0.0786 -0.2042 0.0183 0.2269 0.5372 8 N :g500 0.0663 0.1419 -0.0633 0.0000 0.5609 0.0796 0.5501 Orbital 8 1 N :dxy -3.0115 2 N :dxy 16.6569 3 N :dxy -1.1101 4 N :fxyz -0.0298 5 N :fxyz 0.0267 6 N :g500 -1.8166 7 N :g500 -1.8166 8 N :g500 -1.7829 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.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 -15.8073 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8067 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 : -109.2396947061982786 Iter. 1: Coupled cluster CC2 energy : -109.2359992111209976 Iter. 2: Coupled cluster CC2 energy : -109.2782152939700779 Iter. 3: Coupled cluster CC2 energy : -109.2933200830962193 Iter. 4: Coupled cluster CC2 energy : -109.2938185741705865 Iter. 5: Coupled cluster CC2 energy : -109.2939632639712784 Iter. 6: Coupled cluster CC2 energy : -109.2939612425810054 Iter. 7: Coupled cluster CC2 energy : -109.2939762180002248 Iter. 8: Coupled cluster CC2 energy : -109.2939806386440296 Iter. 9: Coupled cluster CC2 energy : -109.2939787733204611 Iter. 10: Coupled cluster CC2 energy : -109.2939791982732203 Iter. 11: Coupled cluster CC2 energy : -109.2939789601311276 Iter. 12: Coupled cluster CC2 energy : -109.2939789649373097 CC2 energy converged to within 0.10D-07 is -109.293978964937 Final 2-norm of the CC vector function: 2.66208481D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total MP2 energy: -109.2396947062 Total CC2 energy: -109.2939789649 +--------------------------------------------+ ! 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 0.5404218223 14.7056258434 2 0.5977394327 16.2653173601 3 0.6266497722 17.0520077158 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.753557142587795 @@ 1 2 -108.696239532256044 @@ 1 3 -108.667329192760434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5012 % Double Excitation Contribution : 8.4988 % ||T1||/||T2|| : 3.2812 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 | | 0.931345 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | -0.070017 | | 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | -0.070017 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.073816 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116891 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191313 Printed all double excitations greater than 0.058305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6179 % Double Excitation Contribution : 17.3821 % ||T1||/||T2|| : 2.1801 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 | | 0.875272 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.100651 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | -0.086973 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.120741 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.191195 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.120741 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.191195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.181789 Printed all double excitations greater than 0.083384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6374 % Double Excitation Contribution : 24.3626 % ||T1||/||T2|| : 1.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.257939 | | 2 2 | 1 1 | 55 | | 0.552567 | | 3 3 | 1 1 | 70 | | 0.552567 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.191113 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.323936 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.191113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.173940 Printed all double excitations greater than 0.098717 -------------------------- 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 0.5191613589 14.1270992052 2 0.5569096213 15.1542816747 3 0.6230713510 16.9546339214 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.774817605994670 @@ 1 2 -108.737069343663450 @@ 1 3 -108.670907613970726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6472 % Double Excitation Contribution (+/-): 1.2115 % / 2.1412 % ||T1||/||T2|| : 5.3690 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 | | 0.905359 | | 5 5 | 1 1 | 85 | | -0.320280 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.038959 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.042350 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.042350 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.044251 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.044251 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.055102 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.055102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4321 % Double Excitation Contribution (+/-): 1.6685 % / 2.8993 % ||T1||/||T2|| : 4.5708 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 | | 0.336056 | | 5 5 | 1 1 | 85 | | 0.847497 | | 5 5 | 2 1 | 86 | | -0.223615 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.057127 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.061235 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.069540 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.057127 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.061235 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.069540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2290 % Double Excitation Contribution (+/-): 3.4770 % / 1.2940 % ||T1||/||T2|| : 4.4677 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 | | 0.654662 | | 3 3 | 1 1 | 70 | | 0.654662 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.162938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 ******************************************************************************* -------------------------- 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 0.4486518279 12.2084372645 2 0.5742646642 15.6265364166 3 0.6289810396 17.1154447288 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.845327137074065 @@ 2 2 -108.719714300707679 @@ 2 3 -108.664997925356573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9733 % Double Excitation Contribution : 23.0267 % ||T1||/||T2|| : 1.8283 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 | | -0.183690 | | 6 5 | 1 1 | 66 | | 0.838281 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.219473 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.166524 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.115139 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.125281 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.265351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.175469 Printed all double excitations greater than 0.095972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8823 % Double Excitation Contribution : 5.1177 % ||T1||/||T2|| : 4.3058 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 | | 0.968305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069903 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050557 | | 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.047825 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.082950 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.077939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4969 % Double Excitation Contribution : 8.5031 % ||T1||/||T2|| : 3.2803 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 | | 0.893593 | | 6 5 | 1 1 | 66 | | 0.297968 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.094687 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.063229 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.083400 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.059577 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.090698 | | 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.061089 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.093945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058320 ******************************************************************************* -------------------------- 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 0.3951387069 10.7522711696 2 0.5575261649 15.1710586808 3 0.6175186467 16.8035371512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.898840258040252 @@ 2 2 -108.736452800016480 @@ 2 3 -108.676460318273328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7523 % Double Excitation Contribution (+/-): 1.3230 % / 3.9246 % ||T1||/||T2|| : 4.2492 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 | | 0.955991 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.078680 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.099960 | | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.054438 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.066204 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.081075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.5141 % / 1.0945 % ||T1||/||T2|| : 7.8209 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 | | 0.968736 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.034209 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.034187 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.036592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1267 % Double Excitation Contribution (+/-): 1.1398 % / 2.7335 % ||T1||/||T2|| : 4.9818 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 | | 0.928377 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.052055 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.052643 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.048150 | | 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.040992 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.075138 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.048591 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.046321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039361 ******************************************************************************* -------------------------- 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 0.4486518279 12.2084372645 2 0.5742646642 15.6265364166 3 0.6289810396 17.1154447288 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.845327137074079 @@ 3 2 -108.719714300707679 @@ 3 3 -108.664997925356687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9733 % Double Excitation Contribution : 23.0267 % ||T1||/||T2|| : 1.8283 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 | | -0.183690 | | 7 5 | 1 1 | 66 | | 0.838281 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.265351 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.125281 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.115139 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.166524 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.219473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.175469 Printed all double excitations greater than 0.095972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8823 % Double Excitation Contribution : 5.1177 % ||T1||/||T2|| : 4.3058 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 | | 0.968305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050557 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069903 | | 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.047825 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.077939 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.082950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4969 % Double Excitation Contribution : 8.5031 % ||T1||/||T2|| : 3.2803 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 | | 0.893593 | | 7 5 | 1 1 | 66 | | 0.297968 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.059577 | | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.083400 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.094687 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.063229 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.093945 | | 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.061089 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.090698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058320 ******************************************************************************* -------------------------- 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 0.3951387069 10.7522711696 2 0.5575261649 15.1710586808 3 0.6175186467 16.8035371512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.898840258040266 @@ 3 2 -108.736452800016480 @@ 3 3 -108.676460318273456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7523 % Double Excitation Contribution (+/-): 1.3230 % / 3.9246 % ||T1||/||T2|| : 4.2492 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 | | 0.955991 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.081075 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.066204 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.054438 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.099960 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.078680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.5141 % / 1.0945 % ||T1||/||T2|| : 7.8209 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 | | 0.968736 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.036592 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.034209 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.034187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1267 % Double Excitation Contribution (+/-): 1.1398 % / 2.7335 % ||T1||/||T2|| : 4.9818 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 | | 0.928377 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.075138 | | 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.040992 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.048150 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.052643 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.046321 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.048591 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.052055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039361 ******************************************************************************* -------------------------- 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 0.6291551766 17.1201832379 2 0.6369511733 17.3323230994 3 0.8491549271 23.1066809750 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.664823788344634 @@ 4 2 -108.657027791646897 @@ 4 3 -108.444824037840007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6518 % Double Excitation Contribution : 22.3482 % ||T1||/||T2|| : 1.8640 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 | | 0.612739 | | 3 2 | 1 1 | 17 | | 0.612753 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.217325 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.186459 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.186456 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.217322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.176241 Printed all double excitations greater than 0.094548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2160 % Double Excitation Contribution : 20.7840 % ||T1||/||T2|| : 1.9523 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 | | -0.619210 | | 3 2 | 1 1 | 17 | | 0.619218 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.194373 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.194373 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.194371 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.194371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.178007 Printed all double excitations greater than 0.091179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6730 % Double Excitation Contribution : 82.3270 % ||T1||/||T2|| : 0.4633 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 | | 0.213660 | | 2 3 | 2 1 | 33 | | 0.202447 | | 3 2 | 1 1 | 17 | | 0.213742 | | 3 2 | 2 1 | 18 | | 0.202527 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.437884 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.463905 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.463715 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.437698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.084079 Printed all double excitations greater than 0.181468 ******************************************************************************* -------------------------- 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 0.6309347047 17.1686066612 2 0.6362887486 17.3142976070 3 0.8475813315 23.0638612601 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.663044260230734 @@ 4 2 -108.657690216322564 @@ 4 3 -108.446397633458702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3099 % Double Excitation Contribution (+/-): 0.5778 % / 5.1123 % ||T1||/||T2|| : 4.0712 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 | | 0.675624 | | 3 2 | 1 1 | 17 | | 0.675606 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.102956 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.085806 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.085808 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.102959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1756 % Double Excitation Contribution (+/-): 0.5939 % / 6.2305 % ||T1||/||T2|| : 3.6951 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 | | -0.671494 | | 3 2 | 1 1 | 17 | | 0.671594 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.122592 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.087652 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.087641 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.122575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193055 Printed all double excitations greater than 0.052247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2425 % Double Excitation Contribution (+/-): 0.1914 % / 57.5662 % ||T1||/||T2|| : 0.8552 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 | | 0.316318 | | 2 3 | 2 1 | 33 | | 0.325660 | | 3 2 | 1 1 | 17 | | 0.316347 | | 3 2 | 2 1 | 18 | | 0.325687 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.392329 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.362659 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.362628 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.392297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.129988 Printed all double excitations greater than 0.151997 ******************************************************************************* -------------------------- 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 0.2785247804 7.5790448128 2 0.3449261021 9.3859166895 3 0.4829300648 13.1411955396 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.015454184487311 @@ 5 2 -108.949052862791959 @@ 5 3 -108.811048900143618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6506 % Double Excitation Contribution : 3.3494 % ||T1||/||T2|| : 5.3718 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 | | -0.690458 | | 7 3 | 1 1 | 73 | | 0.690458 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.037662 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.037662 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047334 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5894 % Double Excitation Contribution : 4.4106 % ||T1||/||T2|| : 4.6554 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 | | 0.623790 | | 5 1 | 2 2 | 30 | | -0.214267 | | 6 2 | 1 1 | 57 | | -0.504497 | | 7 3 | 1 1 | 73 | | -0.504497 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.053465 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.066394 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.066394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0589 % Double Excitation Contribution : 6.9411 % ||T1||/||T2|| : 3.6616 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 | | 0.210589 | | 5 1 | 1 2 | 29 | | 0.833391 | | 6 2 | 1 1 | 57 | | 0.264923 | | 7 3 | 1 1 | 73 | | 0.264923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.086042 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.070510 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.107851 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.107851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052692 ******************************************************************************* -------------------------- 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 0.1585008748 4.3130282016 2 0.2059066829 5.6030058587 3 0.3473083298 9.4507404006 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.135478090144446 @@ 5 2 -109.088072282077093 @@ 5 3 -108.946670635170506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2495 % Double Excitation Contribution (+/-): 0.2631 % / 0.4874 % ||T1||/||T2|| : 11.4999 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 | | 0.689993 | | 7 3 | 1 1 | 73 | | 0.689993 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004190 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004190 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008232 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007294 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.005521 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006725 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005001 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005094 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008232 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007294 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.005521 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006725 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005001 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005094 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.016431 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007613 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009076 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014093 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007405 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008196 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004066 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004242 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.013814 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014093 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011433 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007405 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009071 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008196 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008034 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005827 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004166 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004102 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.016431 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007613 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009076 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004066 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004242 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003643 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003643 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006066 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009185 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004661 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006094 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009185 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006094 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008240 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007621 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008164 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.005559 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006361 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005184 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004992 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009370 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005764 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003820 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009370 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005764 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007001 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003592 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003738 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006066 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009185 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006094 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009185 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004661 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006094 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009370 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005764 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.007621 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008164 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.005559 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006361 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005184 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004992 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007001 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003820 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003592 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003738 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009370 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005764 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008240 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.013814 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011433 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009071 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008034 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005827 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004166 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.003465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.1996 % / 0.5955 % ||T1||/||T2|| : 11.1705 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 | | 0.695874 | | 7 3 | 1 1 | 73 | | -0.695874 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003914 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003914 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008521 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007649 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.005715 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.007253 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005134 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005425 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008521 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.007649 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.005715 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007253 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005134 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005425 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.017097 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.008024 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009248 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.015654 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013378 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009995 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003901 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009614 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006842 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003994 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004885 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005004 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.013721 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015654 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008529 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013378 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008211 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009995 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003901 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009614 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006842 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004885 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005004 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.017097 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.008024 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.009248 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003994 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005724 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009027 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004916 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006059 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009104 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007679 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008660 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.005562 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006144 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005478 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004813 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003571 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009082 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005682 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005724 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009027 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004916 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006059 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007679 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.008660 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.005562 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006144 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005478 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004813 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003571 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009082 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005682 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009104 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005075 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004312 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003718 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004129 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005095 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004441 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005075 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004312 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.013721 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003718 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008529 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.008211 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004129 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005095 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.003567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4612 % Double Excitation Contribution (+/-): 0.5074 % / 1.0314 % ||T1||/||T2|| : 7.9990 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 | | 0.932259 | | 5 1 | 2 2 | 30 | | -0.298212 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043600 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043600 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035767 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- 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 0.2403980396 6.5415634178 2 0.4256312742 11.5820161336 3 0.6437366637 17.5169656846 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053580925376238 @@ 6 2 -108.868347690753808 @@ 6 3 -108.650242301286625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4674 % Double Excitation Contribution : 6.5326 % ||T1||/||T2|| : 3.7826 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 | | 0.953973 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.080292 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.052829 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128163 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.106827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution : 3.0036 % ||T1||/||T2|| : 5.6827 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 | | 0.944034 | | 5 2 | 2 1 | 34 | | -0.249425 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.037711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.034662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1831 % Double Excitation Contribution : 7.8169 % ||T1||/||T2|| : 3.4341 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 | | 0.204873 | | 5 2 | 2 1 | 34 | | 0.926881 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | -0.064839 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.126403 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.066934 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.113752 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.067105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055918 ******************************************************************************* -------------------------- 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 0.2065431522 5.6203250703 2 0.3829804918 10.4214293080 3 0.6375559435 17.3487797329 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.087435812744516 @@ 6 2 -108.910998473110524 @@ 6 3 -108.656423021474851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1867 % Double Excitation Contribution (+/-): 0.5645 % / 1.2488 % ||T1||/||T2|| : 7.3585 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 | | 0.974956 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.030672 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.027385 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040951 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052149 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1541 % Double Excitation Contribution (+/-): 0.2033 % / 0.6426 % ||T1||/||T2|| : 10.8266 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 | | 0.940547 | | 5 2 | 2 1 | 34 | | -0.280683 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007531 | | 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003865 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007784 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.005011 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.005438 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004216 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004634 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.006104 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.011590 | | 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | 0.007378 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.006220 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011677 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007784 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004216 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004833 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.015428 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004231 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.005516 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.009591 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.006613 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.003723 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005683 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003825 | | 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004055 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004622 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016706 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.003857 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004143 | | 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.003972 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.005045 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007359 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.007499 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.009228 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.015019 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.015385 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.009946 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.012163 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | 0.004173 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.010858 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006239 | | 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.003944 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.004967 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.008046 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.015089 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007980 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004062 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.003864 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.005038 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.005588 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004522 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.010267 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | 0.004035 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004166 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.005433 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.005004 | | 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | 0.003889 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.012772 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004166 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004142 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004792 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.004528 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004982 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004386 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004433 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006417 | | 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003966 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008774 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005194 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005249 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004055 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.004089 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004373 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010474 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | 0.006638 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.009566 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | 0.003780 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.008151 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004485 | | 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.003972 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.005042 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.005175 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.003846 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004811 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.004401 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005195 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.008066 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.007096 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.004884 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | -0.005199 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.006279 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007402 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.003827 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.005895 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005249 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004335 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004792 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004656 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004218 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007497 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004289 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007336 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.005025 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.009645 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004386 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004233 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006144 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004333 | | 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004070 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.006525 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.003679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1729 % Double Excitation Contribution (+/-): 0.8287 % / 1.9984 % ||T1||/||T2|| : 5.8627 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 | | 0.273602 | | 5 2 | 2 1 | 34 | | 0.864077 | | 6 1 | 1 1 | 1 | | 0.321438 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040232 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.047811 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.048561 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.054450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033628 ******************************************************************************* -------------------------- 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 0.2403980396 6.5415634178 2 0.4256312742 11.5820161336 3 0.6437366637 17.5169656846 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053580925376238 @@ 7 2 -108.868347690753808 @@ 7 3 -108.650242301286625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4674 % Double Excitation Contribution : 6.5326 % ||T1||/||T2|| : 3.7826 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 | | 0.953973 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.080292 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.052829 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.106827 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution : 3.0036 % ||T1||/||T2|| : 5.6827 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 | | 0.944034 | | 5 3 | 2 1 | 42 | | -0.249425 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.037711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.034662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1831 % Double Excitation Contribution : 7.8169 % ||T1||/||T2|| : 3.4341 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 | | 0.204873 | | 5 3 | 2 1 | 42 | | 0.926881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | -0.064839 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.126403 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.066934 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.113752 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.067105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055918 ******************************************************************************* -------------------------- 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 0.2065431522 5.6203250703 2 0.3829804918 10.4214293080 3 0.6375559435 17.3487797329 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.087435812744516 @@ 7 2 -108.910998473110524 @@ 7 3 -108.656423021474865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1867 % Double Excitation Contribution (+/-): 0.5645 % / 1.2488 % ||T1||/||T2|| : 7.3585 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 | | 0.974956 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.030672 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.027385 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041003 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052149 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1541 % Double Excitation Contribution (+/-): 0.2033 % / 0.6426 % ||T1||/||T2|| : 10.8266 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 | | 0.940547 | | 5 3 | 2 1 | 42 | | -0.280683 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007531 | | 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003865 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007784 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004216 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007784 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.005011 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.005438 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004216 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004634 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.003723 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.006104 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.011590 | | 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | 0.007378 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.006220 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011677 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004833 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.015428 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004231 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.005516 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.009591 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.006613 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005683 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003825 | | 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004055 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.006525 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.010858 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.004967 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.008046 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.015089 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.010267 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | 0.004035 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016706 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.003857 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004143 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004166 | | 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | 0.003889 | | 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.003864 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.005588 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004522 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004622 | | 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.003972 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007359 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.005004 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.009228 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.015385 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.012163 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006239 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.005045 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007980 | | 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.003944 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004335 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004656 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004792 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.012772 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004166 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005249 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010474 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004373 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004142 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004792 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | 0.006638 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.009566 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | 0.003780 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004982 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004386 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004433 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004485 | | 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.003972 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004289 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.005042 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006417 | | 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003966 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.005175 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005194 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004218 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004811 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005249 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004055 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.004089 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.008151 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.004401 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005195 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.008066 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.007096 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.004884 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | -0.005199 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.006279 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.003846 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007402 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.003827 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.005895 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.004528 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007497 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008774 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003797 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | -0.004173 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.009645 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004386 | | 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004062 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.005038 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004233 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007336 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.005025 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.005433 | | 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004070 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004333 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.007499 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.015019 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.009946 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.003679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1729 % Double Excitation Contribution (+/-): 0.8287 % / 1.9984 % ||T1||/||T2|| : 5.8627 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 | | 0.273602 | | 5 3 | 2 1 | 42 | | 0.864077 | | 7 1 | 1 1 | 1 | | 0.321438 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040232 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.047811 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.054450 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.048561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033628 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2481423081 6.7522956858 2 0.2785249237 7.5790487096 3 0.7495800708 20.3971113030 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.045836656787628 @@ 8 2 -109.015454041282666 @@ 8 3 -108.544398894126658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2103 % Double Excitation Contribution : 2.7897 % ||T1||/||T2|| : 5.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.691142 | | 7 2 | 1 1 | 17 | | -0.691135 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.035523 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.035524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6506 % Double Excitation Contribution : 3.3494 % ||T1||/||T2|| : 5.3718 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 | | 0.690457 | | 7 2 | 1 1 | 17 | | 0.690460 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.036948 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.036948 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047333 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4638 % Double Excitation Contribution : 7.5362 % ||T1||/||T2|| : 3.5027 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 | | 0.672135 | | 7 2 | 2 1 | 18 | | 0.672089 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.081017 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.093474 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.081012 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.093480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054904 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2059050181 5.6029605595 2 0.2451444092 6.6707187046 3 0.7470296744 20.3277114861 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.088073946792548 @@ 8 2 -109.048834555775841 @@ 8 3 -108.546949290545797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2049 % Double Excitation Contribution (+/-): 0.1996 % / 0.5955 % ||T1||/||T2|| : 11.1702 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 | | 0.695884 | | 7 2 | 1 1 | 17 | | 0.695865 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003914 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003914 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.008524 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.007649 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005715 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.008522 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.007649 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005715 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.007254 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005134 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005425 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.007254 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005135 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005425 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014980 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009978 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008954 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005715 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004337 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.017770 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.011425 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.010291 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003716 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004439 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014983 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.009978 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008955 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005715 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004337 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004439 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.013721 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.017767 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008529 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.011425 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008211 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.010291 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003715 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005724 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009028 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006060 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004916 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009105 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.007681 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.008660 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.005562 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003571 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.006144 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005478 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.004814 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005094 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009083 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005682 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005724 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004916 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009028 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006060 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009083 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.007679 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.008661 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.005563 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.006144 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005478 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.004814 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003571 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005095 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005682 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009105 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005075 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004311 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005307 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004129 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004440 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.003994 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003765 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005075 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004312 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008211 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004129 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003765 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004441 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.013722 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.008530 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005307 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.003567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.2384 % / 0.7985 % ||T1||/||T2|| : 9.7695 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 | | -0.697182 | | 7 2 | 1 1 | 17 | | 0.697186 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.020782 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.020787 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023478 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8712 % Double Excitation Contribution (+/-): 0.4866 % / 1.6422 % ||T1||/||T2|| : 6.7804 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 | | 0.688425 | | 7 2 | 2 1 | 18 | | 0.688505 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.036083 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.042261 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.036071 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029181 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 : -109.2939789649373097 Iter. 1: Coupled cluster CCSD energy : -108.9469471419081543 Iter. 2: Coupled cluster CCSD energy : -109.0938726646801058 Iter. 3: Coupled cluster CCSD energy : -109.0997754682740464 Iter. 4: Coupled cluster CCSD energy : -109.1083966768624265 Iter. 5: Coupled cluster CCSD energy : -109.1120999815523334 Iter. 6: Coupled cluster CCSD energy : -109.1133508367491629 Iter. 7: Coupled cluster CCSD energy : -109.1137053475685690 Iter. 8: Coupled cluster CCSD energy : -109.1138527498470125 Iter. 9: Coupled cluster CCSD energy : -109.1138672755732131 Iter. 10: Coupled cluster CCSD energy : -109.1138553593619065 Iter. 11: Coupled cluster CCSD energy : -109.1138650033339985 Iter. 12: Coupled cluster CCSD energy : -109.1138618019144104 Iter. 13: Coupled cluster CCSD energy : -109.1138620671432164 Iter. 14: Coupled cluster CCSD energy : -109.1138620820293141 Iter. 15: Coupled cluster CCSD energy : -109.1138622201237496 Iter. 16: Coupled cluster CCSD energy : -109.1138623114765522 Iter. 17: Coupled cluster CCSD energy : -109.1138623509165342 Iter. 18: Coupled cluster CCSD energy : -109.1138623274872117 Iter. 19: Coupled cluster CCSD energy : -109.1138623421474705 Iter. 20: Coupled cluster CCSD energy : -109.1138623453500713 CCSD energy converged to within 0.10D-07 is -109.113862345350 Final 2-norm of the CC vector function: 1.14475803D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total RSTAR energy: -109.2939789649 Total CCSD energy: -109.1138623454 +--------------------------------------------+ ! 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 0.2608883971 7.0991344100 2 0.4210242508 11.4566526496 3 0.4909786294 13.3602081234 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.852973948229646 @@ 1 2 -108.692838094572920 @@ 1 3 -108.622883715952511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2214 % Double Excitation Contribution : 98.7786 % ||T1||/||T2|| : 0.1112 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 | | -0.065811 | | 2 2 | 2 1 | 56 | | 0.026727 | | 3 3 | 1 1 | 70 | | -0.065811 | | 3 3 | 2 1 | 71 | | 0.026727 | | 5 5 | 1 1 | 85 | | -0.026644 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394212 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394212 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.738797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.022104 Printed all double excitations greater than 0.198775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9141 % Double Excitation Contribution : 98.0859 % ||T1||/||T2|| : 0.1397 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 | | -0.028510 | | 2 2 | 1 1 | 55 | | -0.083867 | | 2 2 | 2 1 | 56 | | 0.031265 | | 3 3 | 1 1 | 70 | | -0.083867 | | 3 3 | 2 1 | 71 | | 0.031265 | | 5 5 | 1 1 | 85 | | -0.030068 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.307276 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.221414 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.307276 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.547995 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.260024 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.547995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.027670 Printed all double excitations greater than 0.198077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6603 % Double Excitation Contribution : 95.3397 % ||T1||/||T2|| : 0.2211 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 | | -0.178863 | | 5 5 | 1 1 | 85 | | -0.106919 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.562947 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.256894 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.562947 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.256894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8996 Printed all single excitations greater than 0.043175 Printed all double excitations greater than 0.195284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4489826812 12.2174402415 2 0.4676021610 12.7241020609 3 0.5216454359 14.1946943774 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.664879664157951 @@ 1 2 -108.646260184330842 @@ 1 3 -108.592216909458799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5121 % Double Excitation Contribution (+/-): 65.8683 % / 22.6196 % ||T1||/||T2|| : 0.3607 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 | | 0.131476 | | 3 3 | 1 1 | 70 | | 0.131476 | | 5 5 | 1 1 | 85 | | -0.251990 | | 5 5 | 2 1 | 86 | | 0.082665 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.218230 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.279452 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.218230 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.279452 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.732682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.067859 Printed all double excitations greater than 0.188136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3593 % Double Excitation Contribution (+/-): 2.0564 % / 84.5843 % ||T1||/||T2|| : 0.3927 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 | | -0.337513 | | 5 5 | 2 1 | 86 | | 0.098391 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.598770 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.208371 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.598770 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.208371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.073101 Printed all double excitations greater than 0.186162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0700 % Double Excitation Contribution (+/-): 0.4282 % / 1.5018 % ||T1||/||T2|| : 7.1284 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 | | 0.928946 | | 5 5 | 1 1 | 85 | | -0.220887 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.031164 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.031164 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.037829 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.032291 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.032291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027785 ******************************************************************************* -------------------------- 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 0.3577232731 9.7341454251 2 0.4548446865 12.3769535214 3 0.4841685249 13.1748957541 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.756139072253887 @@ 2 2 -108.659017658804586 @@ 2 3 -108.629693820425530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9236 % Double Excitation Contribution : 78.0764 % ||T1||/||T2|| : 0.5299 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 | | -0.101962 | | 6 5 | 1 1 | 66 | | 0.445813 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.186540 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.661342 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.499439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.093645 Printed all double excitations greater than 0.176722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6195 % Double Excitation Contribution : 86.3805 % ||T1||/||T2|| : 0.3971 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 | | -0.096963 | | 6 5 | 1 1 | 66 | | -0.344531 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.251963 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.759934 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.358517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.073809 Printed all double excitations greater than 0.185882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0592 % Double Excitation Contribution : 51.9408 % ||T1||/||T2|| : 0.9619 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 | | 0.677816 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.383637 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.210645 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.149211 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.260035 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.237275 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.252759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.138649 Printed all double excitations greater than 0.144140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3302083641 8.9854266646 2 0.3629275909 9.8757621164 3 0.4084069444 11.1133182785 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.783653981260784 @@ 2 2 -108.750934754447442 @@ 2 3 -108.705455400935890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8518 % Double Excitation Contribution (+/-): 6.3722 % / 90.7760 % ||T1||/||T2|| : 0.1713 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 | | -0.141147 | | 2 1 | 2 2 | 17 | | 0.051383 | | 2 1 | 3 2 | 18 | | 0.044085 | | 6 5 | 1 1 | 66 | | -0.036533 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.240846 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.616476 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.033775 Printed all double excitations greater than 0.197128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8458 % Double Excitation Contribution (+/-): 5.4017 % / 15.7525 % ||T1||/||T2|| : 1.9306 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 | | 0.872087 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.224471 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.287888 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.168509 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.152324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.177590 Printed all double excitations greater than 0.091987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3153 % Double Excitation Contribution (+/-): 15.9724 % / 15.7123 % ||T1||/||T2|| : 1.4684 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 | | 0.808735 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.388552 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.281878 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.189334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.165306 Printed all double excitations greater than 0.112578 ******************************************************************************* -------------------------- 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 0.3577232731 9.7341454251 2 0.4548446865 12.3769535214 3 0.4841685249 13.1748957541 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.756139072253902 @@ 3 2 -108.659017658804572 @@ 3 3 -108.629693820425544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9236 % Double Excitation Contribution : 78.0764 % ||T1||/||T2|| : 0.5299 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 | | -0.101962 | | 7 5 | 1 1 | 66 | | 0.445813 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.661342 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.186540 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.499439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.093645 Printed all double excitations greater than 0.176722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6195 % Double Excitation Contribution : 86.3805 % ||T1||/||T2|| : 0.3971 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 | | -0.096963 | | 7 5 | 1 1 | 66 | | -0.344531 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.251963 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.358517 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.759934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.073809 Printed all double excitations greater than 0.185882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0592 % Double Excitation Contribution : 51.9408 % ||T1||/||T2|| : 0.9619 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 | | 0.677816 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.260035 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.149211 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.210645 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.383637 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.252759 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.237275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.138649 Printed all double excitations greater than 0.144140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3302083641 8.9854266646 2 0.3629275909 9.8757621164 3 0.4084069444 11.1133182785 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.783653981260798 @@ 3 2 -108.750934754447456 @@ 3 3 -108.705455400935904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8518 % Double Excitation Contribution (+/-): 6.3722 % / 90.7760 % ||T1||/||T2|| : 0.1713 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 | | -0.141147 | | 3 1 | 2 2 | 17 | | 0.051383 | | 3 1 | 3 2 | 18 | | 0.044085 | | 7 5 | 1 1 | 66 | | -0.036533 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.616476 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.240846 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.033775 Printed all double excitations greater than 0.197128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8458 % Double Excitation Contribution (+/-): 5.4017 % / 15.7525 % ||T1||/||T2|| : 1.9306 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 | | 0.872087 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.168509 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.287888 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.224471 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.152324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.177590 Printed all double excitations greater than 0.091987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3153 % Double Excitation Contribution (+/-): 15.9724 % / 15.7123 % ||T1||/||T2|| : 1.4684 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 | | 0.808735 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.281878 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.388552 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.189334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.165306 Printed all double excitations greater than 0.112578 ******************************************************************************* -------------------------- 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 0.3908442853 10.6354140146 2 0.4006186726 10.9013886228 3 0.4333451424 11.7919211665 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.723018060011185 @@ 4 2 -108.713243672713958 @@ 4 3 -108.680517202909385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3739 % Double Excitation Contribution : 94.6261 % ||T1||/||T2|| : 0.2383 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 | | -0.149687 | | 2 3 | 2 1 | 33 | | 0.051428 | | 3 2 | 1 1 | 17 | | -0.149687 | | 3 2 | 2 1 | 18 | | 0.051428 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.494129 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.405464 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.405461 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.494133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.046363 Printed all double excitations greater than 0.194552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution : 99.9881 % ||T1||/||T2|| : 0.0109 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 | | -0.003015 | | 2 3 | 5 1 | 36 | | 0.006391 | | 3 2 | 1 1 | 17 | | -0.003015 | | 3 2 | 5 1 | 21 | | 0.006396 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.443173 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.535354 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.535136 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.442956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.002180 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6730 % Double Excitation Contribution : 94.3270 % ||T1||/||T2|| : 0.2452 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 | | 0.156486 | | 3 2 | 1 1 | 17 | | -0.156485 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.461431 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.461441 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.461441 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.461431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.047636 Printed all double excitations greater than 0.194244 ******************************************************************************* -------------------------- 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 0.2602684829 7.0822656868 2 0.3203730267 8.7177935211 3 0.4152126492 11.2985109252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.853593862417995 @@ 4 2 -108.793489318610497 @@ 4 3 -108.698649696189122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2670 % Double Excitation Contribution (+/-): 0.0728 % / 99.6603 % ||T1||/||T2|| : 0.0517 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 | | -0.031330 | | 2 3 | 5 1 | 36 | | 0.011312 | | 3 2 | 1 1 | 17 | | -0.031330 | | 3 2 | 5 1 | 21 | | 0.011312 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488124 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483773 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483773 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.010334 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0258 % Double Excitation Contribution (+/-): 0.1660 % / 98.8083 % ||T1||/||T2|| : 0.1018 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 | | -0.066379 | | 3 2 | 1 1 | 17 | | 0.066379 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.493926 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476237 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.476237 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.493926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020256 Printed all double excitations greater than 0.198972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4706 % Double Excitation Contribution (+/-): 8.6180 % / 78.9114 % ||T1||/||T2|| : 0.3775 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 | | 0.228501 | | 2 3 | 2 1 | 33 | | -0.079635 | | 3 2 | 1 1 | 17 | | -0.228501 | | 3 2 | 2 1 | 18 | | 0.079635 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.254229 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.389133 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.407089 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.407089 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.389133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9033 Printed all single excitations greater than 0.070627 Printed all double excitations greater than 0.187114 ******************************************************************************* -------------------------- 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 0.1819734143 4.9517484917 2 0.2847522127 7.7485018635 3 0.5346317026 14.5480686705 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.931888931081730 @@ 5 2 -108.829110132682615 @@ 5 3 -108.579230642742033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7630 % Double Excitation Contribution : 5.2370 % ||T1||/||T2|| : 4.2538 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 | | -0.682091 | | 7 3 | 1 1 | 73 | | 0.682091 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.077672 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.051414 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.077672 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.051414 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060556 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194693 Printed all double excitations greater than 0.045769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1082 % Double Excitation Contribution : 4.8918 % ||T1||/||T2|| : 4.4093 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 | | 0.654238 | | 5 1 | 2 2 | 30 | | -0.252725 | | 6 2 | 1 1 | 57 | | -0.472366 | | 7 3 | 1 1 | 73 | | -0.472366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.053940 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.047758 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.047758 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046019 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.046019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5888 % Double Excitation Contribution : 6.4112 % ||T1||/||T2|| : 3.8207 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 | | 0.205989 | | 5 1 | 1 2 | 29 | | 0.685052 | | 5 1 | 2 2 | 30 | | 0.391063 | | 6 2 | 1 1 | 57 | | 0.321288 | | 7 3 | 1 1 | 73 | | 0.321288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.066392 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052374 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.056573 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069864 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069864 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.064419 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.064419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050641 ******************************************************************************* -------------------------- 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 0.0305653364 0.8317251133 2 0.1027031372 2.7946945264 3 0.2844154239 7.7393373744 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.083297008911700 @@ 5 2 -109.011159208133734 @@ 5 3 -108.829446921472709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4162 % Double Excitation Contribution (+/-): 0.1679 % / 0.4159 % ||T1||/||T2|| : 13.0498 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 | | 0.690161 | | 7 3 | 1 1 | 73 | | 0.690161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004363 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003594 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004363 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003594 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006179 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006189 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003955 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005592 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004349 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004288 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006179 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006189 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003955 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005592 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004349 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004288 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006538 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003094 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004591 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003414 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004828 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003217 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | -0.003213 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | -0.003213 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003217 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007973 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004591 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007805 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005441 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006616 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004650 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003685 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006538 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003094 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003414 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004828 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003203 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003203 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007201 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003374 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003791 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003451 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003791 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004090 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003084 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010443 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005518 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003838 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006584 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010443 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006584 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003404 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003554 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003607 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012193 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003216 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004762 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006306 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003781 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004483 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004163 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003814 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003766 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010632 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003184 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006076 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003392 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010632 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006076 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003766 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006670 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003442 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003348 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003834 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003072 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007201 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003374 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010443 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003607 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003791 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003451 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004090 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003084 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006584 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010443 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005518 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003838 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006584 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003554 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003404 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003791 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010632 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006076 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003766 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004762 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006306 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003781 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004483 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004163 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003814 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006670 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003392 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003442 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003348 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010632 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003184 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006076 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003766 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012193 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003216 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003834 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003072 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007973 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007805 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005441 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006616 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004650 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003685 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.0900 % / 0.6287 % ||T1||/||T2|| : 11.7531 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 | | 0.695779 | | 7 3 | 1 1 | 73 | | -0.695779 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.019439 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.019439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9458 % Double Excitation Contribution (+/-): 0.1736 % / 0.8806 % ||T1||/||T2|| : 9.6880 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 | | 0.917365 | | 5 1 | 2 2 | 30 | | -0.341052 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.029701 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.029701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020535 ******************************************************************************* -------------------------- 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 0.1830657697 4.9814729950 2 0.3336638757 9.0794559196 3 0.5722971058 15.5729964269 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.930796575648856 @@ 6 2 -108.780198469614518 @@ 6 3 -108.541565239596395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5727 % Double Excitation Contribution : 5.4273 % ||T1||/||T2|| : 4.1744 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 | | 0.962090 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.060651 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112156 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8751 % Double Excitation Contribution : 4.1249 % ||T1||/||T2|| : 4.8211 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 | | 0.926392 | | 5 2 | 2 1 | 34 | | -0.287772 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.041746 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4060 % Double Excitation Contribution : 42.5940 % ||T1||/||T2|| : 1.1609 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 | | 0.300805 | | 6 1 | 1 1 | 1 | | 0.670900 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.461445 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.168981 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.298009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.151533 Printed all double excitations greater than 0.130528 ******************************************************************************* -------------------------- 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 0.1392275655 3.7885747775 2 0.2869815280 7.8091646184 3 0.5839545677 15.8902121032 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.974634779846269 @@ 6 2 -108.826880817392109 @@ 6 3 -108.529907777637618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8117 % Double Excitation Contribution (+/-): 0.1582 % / 1.0301 % ||T1||/||T2|| : 9.1189 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 | | 0.978324 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026745 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038039 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.026532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0514 % Double Excitation Contribution (+/-): 0.1206 % / 0.8279 % ||T1||/||T2|| : 10.2186 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 | | 0.929108 | | 5 2 | 2 1 | 34 | | -0.313411 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.019968 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.020585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1356 % Double Excitation Contribution (+/-): 0.3257 % / 12.5386 % ||T1||/||T2|| : 2.6026 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 | | 0.900628 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.096470 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.127919 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.250101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.186693 Printed all double excitations greater than 0.071734 ******************************************************************************* -------------------------- 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 0.1830657697 4.9814729950 2 0.3336638757 9.0794559196 3 0.5722971058 15.5729964269 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.930796575648884 @@ 7 2 -108.780198469614518 @@ 7 3 -108.541565239596409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5727 % Double Excitation Contribution : 5.4273 % ||T1||/||T2|| : 4.1744 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 | | 0.962090 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.060651 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064047 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8751 % Double Excitation Contribution : 4.1249 % ||T1||/||T2|| : 4.8211 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 | | 0.926392 | | 5 3 | 2 1 | 42 | | -0.287772 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.041746 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4060 % Double Excitation Contribution : 42.5940 % ||T1||/||T2|| : 1.1609 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 | | 0.300805 | | 7 1 | 1 1 | 1 | | 0.670900 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.168981 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.461445 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.298009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.151533 Printed all double excitations greater than 0.130528 ******************************************************************************* -------------------------- 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 0.1392275655 3.7885747775 2 0.2869815280 7.8091646184 3 0.5839545677 15.8902121032 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.974634779846284 @@ 7 2 -108.826880817392109 @@ 7 3 -108.529907777637632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8117 % Double Excitation Contribution (+/-): 0.1582 % / 1.0301 % ||T1||/||T2|| : 9.1189 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 | | 0.978324 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038039 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026745 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.026532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0514 % Double Excitation Contribution (+/-): 0.1206 % / 0.8279 % ||T1||/||T2|| : 10.2186 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 | | 0.929108 | | 5 3 | 2 1 | 42 | | -0.313411 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.019968 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.020585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1356 % Double Excitation Contribution (+/-): 0.3257 % / 12.5386 % ||T1||/||T2|| : 2.6026 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 | | 0.900628 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.127919 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.096470 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.250101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.186693 Printed all double excitations greater than 0.071734 ******************************************************************************* -------------------------- 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 0.1587740040 4.3204604248 2 0.1819737333 4.9517571733 3 0.6890217944 18.7492367770 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.955088341370697 @@ 8 2 -108.931888612036758 @@ 8 3 -108.424840550930924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4028 % Double Excitation Contribution : 3.5972 % ||T1||/||T2|| : 5.1768 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 | | 0.687328 | | 7 2 | 1 1 | 17 | | -0.687328 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.039564 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.039564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7630 % Double Excitation Contribution : 5.2370 % ||T1||/||T2|| : 4.2538 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 | | 0.682091 | | 7 2 | 1 1 | 17 | | 0.682091 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060557 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194693 Printed all double excitations greater than 0.045769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8167 % Double Excitation Contribution : 16.1833 % ||T1||/||T2|| : 2.2758 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 | | 0.637528 | | 7 2 | 2 1 | 18 | | 0.637510 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.132598 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.109291 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.132601 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.109289 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.150047 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088107 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088109 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.150050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.183103 Printed all double excitations greater than 0.080457 ******************************************************************************* -------------------------- 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 0.1027028932 2.7946878850 2 0.1424915260 3.8773916602 3 0.6914058689 18.8141107440 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.011159452199649 @@ 8 2 -108.971370819364765 @@ 8 3 -108.422456476436665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.0900 % / 0.6287 % ||T1||/||T2|| : 11.7531 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 | | 0.695778 | | 7 2 | 1 1 | 17 | | 0.695778 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004465 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003732 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004465 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003732 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006886 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006243 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004329 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006886 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006243 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004329 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006355 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004326 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004707 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006355 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004326 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004707 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009153 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006928 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005397 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005552 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003709 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015541 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008707 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008096 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009153 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006928 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005397 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005552 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003709 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015541 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008707 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008096 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006784 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003428 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010712 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003875 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003424 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006644 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005616 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003924 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003694 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012570 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.003518 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006152 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004170 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003998 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003565 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004960 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003463 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010642 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006055 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003809 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003747 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006784 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003428 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003424 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005616 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003924 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010712 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006644 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003694 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003875 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010642 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.003518 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006152 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003998 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004170 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003463 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003565 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004960 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006055 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003809 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012570 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003747 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005226 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005275 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003599 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011403 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006532 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005545 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006990 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003902 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005663 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005758 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003459 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003456 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004409 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003476 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003476 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006517 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004176 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005226 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005275 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003599 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005545 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005663 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006517 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003902 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004176 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005758 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003459 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003456 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003476 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003476 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011403 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006532 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006990 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8429 % Double Excitation Contribution (+/-): 0.1054 % / 1.0516 % ||T1||/||T2|| : 9.2426 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 | | -0.695864 | | 7 2 | 1 1 | 17 | | 0.695864 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029948 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4316 % Double Excitation Contribution (+/-): 0.7061 % / 3.8623 % ||T1||/||T2|| : 4.5705 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 | | 0.677772 | | 7 2 | 2 1 | 18 | | 0.677784 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.050878 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.076989 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.050877 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.049625 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.076990 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.045138 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.045138 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.049624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042748 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 : -109.1138623453500713 Iter. 1: Coupled cluster CC3 energy : -109.1958149442154848 Iter. 2: Coupled cluster CC3 energy : -109.1689081724937438 Iter. 3: Coupled cluster CC3 energy : -109.1714426797769164 Iter. 4: Coupled cluster CC3 energy : -109.1728554109462976 Iter. 5: Coupled cluster CC3 energy : -109.1737028364666457 Iter. 6: Coupled cluster CC3 energy : -109.1742841063342979 Iter. 7: Coupled cluster CC3 energy : -109.1745538547655201 Iter. 8: Coupled cluster CC3 energy : -109.1745880354347804 Iter. 9: Coupled cluster CC3 energy : -109.1745974136176613 Iter. 10: Coupled cluster CC3 energy : -109.1745932430312678 Iter. 11: Coupled cluster CC3 energy : -109.1745966466438347 Iter. 12: Coupled cluster CC3 energy : -109.1745978105469703 Iter. 13: Coupled cluster CC3 energy : -109.1745992646414720 Iter. 14: Coupled cluster CC3 energy : -109.1745997931703442 Iter. 15: Coupled cluster CC3 energy : -109.1745999193398831 Iter. 16: Coupled cluster CC3 energy : -109.1745999456728669 Iter. 17: Coupled cluster CC3 energy : -109.1745999457098861 CC3 energy converged to within 0.10D-07 is -109.174599945710 Final 2-norm of the CC vector function: 2.78199673D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5984170733 Total RSTAR energy: -109.1138623454 Total CC3 energy: -109.1745999457 +--------------------------------------------+ ! 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= 0.490979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855657420 5.0495007014 2 0.3375832309 9.1861069991 3 0.3985600939 10.8453718450 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.989034203724614 @@ 1 2 -108.837016714802473 @@ 1 3 -108.776039851841148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8244 % Double Excitation Contribution : 99.1756 % ||T1||/||T2|| : 0.0912 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 | | -0.019920 | | 2 2 | 1 1 | 55 | | -0.053853 | | 2 2 | 2 1 | 56 | | 0.022217 | | 3 3 | 1 1 | 70 | | -0.053853 | | 3 3 | 2 1 | 71 | | 0.022217 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.393839 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208691 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.393839 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.729369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.018159 Printed all double excitations greater than 0.199174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6549 % Double Excitation Contribution : 99.3451 % ||T1||/||T2|| : 0.0812 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 | | -0.030427 | | 2 2 | 1 1 | 55 | | -0.046656 | | 2 2 | 2 1 | 56 | | 0.018931 | | 3 3 | 1 1 | 70 | | -0.046656 | | 3 3 | 2 1 | 71 | | 0.018931 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.288468 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.253750 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.288468 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.538661 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.246635 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.538661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.016186 Printed all double excitations greater than 0.199344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5029 % Double Excitation Contribution : 99.4971 % ||T1||/||T2|| : 0.0711 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 | | -0.045427 | | 1 1 | 2 2 | 29 | | -0.020592 | | 5 5 | 1 1 | 85 | | -0.036781 | | 5 5 | 2 1 | 86 | | 0.016053 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.594971 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.215321 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.594971 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.215321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8971 Printed all single excitations greater than 0.014183 Printed all double excitations greater than 0.199496 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= 0.398560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189149 5.146994 2 0.341898 9.303511 3 0.403086 10.968518 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= 0.403086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188985 5.142536 2 0.341696 9.298025 3 0.402874 10.962770 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= 0.402874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188993 5.142751 2 0.341705 9.298279 3 0.402884 10.963029 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.771716035838438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8482 % Double Excitation Contribution : 99.1518 % ||T1||/||T2|| : 0.0925 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 | | -0.019492 | | 2 2 | 1 1 | 55 | | -0.054765 | | 2 2 | 2 1 | 56 | | 0.022523 | | 3 3 | 1 1 | 70 | | -0.054765 | | 3 3 | 2 1 | 71 | | 0.022523 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394037 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208510 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394037 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.729145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.018420 Printed all double excitations greater than 0.199150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6917 % Double Excitation Contribution : 99.3083 % ||T1||/||T2|| : 0.0835 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 | | -0.030377 | | 2 2 | 1 1 | 55 | | -0.048294 | | 2 2 | 2 1 | 56 | | 0.019447 | | 3 3 | 1 1 | 70 | | -0.048294 | | 3 3 | 2 1 | 71 | | 0.019447 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.290170 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.252714 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.290170 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.539520 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.245996 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.539520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.016634 Printed all double excitations greater than 0.199307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5583 % Double Excitation Contribution : 99.4417 % ||T1||/||T2|| : 0.0749 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 | | -0.048444 | | 1 1 | 2 2 | 29 | | -0.021567 | | 5 5 | 1 1 | 85 | | -0.040164 | | 5 5 | 2 1 | 86 | | 0.016846 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.591670 | | 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.223815 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.591670 | | 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.223815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8972 Printed all single excitations greater than 0.014944 Printed all double excitations greater than 0.199441 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= 0.341705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191225 5.203487 2 0.344367 9.370690 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= 0.344367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191126 5.200809 2 0.344255 9.367668 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= 0.344255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191130 5.200916 2 0.344260 9.367794 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.830339832942570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8639 % Double Excitation Contribution : 99.1361 % ||T1||/||T2|| : 0.0933 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 | | -0.019237 | | 2 2 | 1 1 | 55 | | -0.055344 | | 2 2 | 2 1 | 56 | | 0.022728 | | 3 3 | 1 1 | 70 | | -0.055344 | | 3 3 | 2 1 | 71 | | 0.022728 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394161 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208391 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394161 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.728986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.018589 Printed all double excitations greater than 0.199134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7148 % Double Excitation Contribution : 99.2852 % ||T1||/||T2|| : 0.0848 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 | | -0.030348 | | 2 2 | 1 1 | 55 | | -0.049284 | | 2 2 | 2 1 | 56 | | 0.019772 | | 3 3 | 1 1 | 70 | | -0.049284 | | 3 3 | 2 1 | 71 | | 0.019772 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.291119 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.252129 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.291119 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.540004 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.245729 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.540004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.016909 Printed all double excitations greater than 0.199284 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196308 5.341817 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196146 5.337398 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196151 5.337538 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.978449013243676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8986 % Double Excitation Contribution : 99.1014 % ||T1||/||T2|| : 0.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.056588 | | 2 2 | 2 1 | 56 | | 0.023166 | | 3 3 | 1 1 | 70 | | -0.056588 | | 3 3 | 2 1 | 71 | | 0.023166 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394521 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208128 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394521 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.728601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.018959 Printed all double excitations greater than 0.199099 -------------------------- 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= 0.521645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3546046785 9.6492841499 2 0.3718985745 10.1198749974 3 0.4930298091 13.4160235618 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.819995267186997 @@ 1 2 -108.802701371228395 @@ 1 3 -108.681570136631223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2403 % Double Excitation Contribution (+/-): 64.2662 % / 31.4934 % ||T1||/||T2|| : 0.2104 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 | | -0.190794 | | 5 5 | 2 1 | 86 | | 0.063950 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.238077 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.302791 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.238077 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.302791 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.705479 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.197961 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.197961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.041184 Printed all double excitations greater than 0.195714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5473 % Double Excitation Contribution (+/-): 6.0592 % / 89.3935 % ||T1||/||T2|| : 0.2183 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 | | -0.052566 | | 5 5 | 1 1 | 85 | | -0.185189 | | 5 5 | 2 1 | 86 | | 0.050714 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.206317 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.613647 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.210431 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.613647 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.210431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.042649 Printed all double excitations greater than 0.195400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2763 % Double Excitation Contribution (+/-): 0.6164 % / 2.1073 % ||T1||/||T2|| : 5.9762 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 | | 0.950660 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.049142 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.049142 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.042571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033007 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= 0.493030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356183 9.692222 2 0.373200 10.155292 3 0.493837 13.437988 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= 0.493837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356141 9.691087 2 0.373164 10.154318 3 0.493819 13.437492 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.680781175054477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3115 % Double Excitation Contribution (+/-): 64.0796 % / 31.6089 % ||T1||/||T2|| : 0.2123 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 | | -0.192204 | | 5 5 | 2 1 | 86 | | 0.064368 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.237668 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.302371 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.237668 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.302371 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.704500 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.199789 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.199789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.041528 Printed all double excitations greater than 0.195641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5418 % Double Excitation Contribution (+/-): 6.1248 % / 89.3333 % ||T1||/||T2|| : 0.2181 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 | | -0.052868 | | 5 5 | 1 1 | 85 | | -0.185232 | | 5 5 | 2 1 | 86 | | 0.050777 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.207588 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.613257 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.210611 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.613257 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.210611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.042623 Printed all double excitations greater than 0.195405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2926 % Double Excitation Contribution (+/-): 0.6113 % / 2.0962 % ||T1||/||T2|| : 5.9946 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 | | 0.950314 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.048851 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.048851 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.042416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032909 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= 0.373164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362324 9.859346 2 0.378305 10.294203 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= 0.378305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362075 9.852573 2 0.378096 10.288518 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= 0.378096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362085 9.852835 2 0.378104 10.288746 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.796495480413697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6124 % Double Excitation Contribution (+/-): 63.2872 % / 32.1004 % ||T1||/||T2|| : 0.2199 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 | | -0.197825 | | 5 5 | 2 1 | 86 | | 0.066074 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.235829 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.300527 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.235829 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.300527 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.700402 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.207432 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.207432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.042953 Printed all double excitations greater than 0.195333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5318 % Double Excitation Contribution (+/-): 6.3866 % / 89.0815 % ||T1||/||T2|| : 0.2179 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 | | -0.054079 | | 5 5 | 1 1 | 85 | | -0.185584 | | 5 5 | 2 1 | 86 | | 0.051065 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.212665 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.611710 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.211222 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.611710 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.211222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.042576 Printed all double excitations greater than 0.195416 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362857 9.873852 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362823 9.872904 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.811777372702025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6424 % Double Excitation Contribution (+/-): 63.2563 % / 32.1013 % ||T1||/||T2|| : 0.2206 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 | | -0.198310 | | 5 5 | 2 1 | 86 | | 0.066226 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.235760 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.300456 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.235760 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.300456 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.700241 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.207521 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.207521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.043093 Printed all double excitations greater than 0.195302 ******************************************************************************* -------------------------- 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= 0.484169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676166590 7.2822197284 2 0.3641610229 9.9093255078 3 0.4305246469 11.7151715779 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.906983286734800 @@ 2 2 -108.810438922833058 @@ 2 3 -108.744075298837942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7302 % Double Excitation Contribution : 92.2698 % ||T1||/||T2|| : 0.2894 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 | | -0.073069 | | 6 5 | 1 1 | 66 | | 0.259276 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.218475 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.700693 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.569618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.055607 Printed all double excitations greater than 0.192114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4405 % Double Excitation Contribution : 98.5595 % ||T1||/||T2|| : 0.1209 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 | | -0.032181 | | 2 1 | 1 2 | 16 | | 0.044148 | | 6 5 | 1 1 | 66 | | -0.100470 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.423541 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823218 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.232987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.024004 Printed all double excitations greater than 0.198554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9925 % Double Excitation Contribution : 84.0075 % ||T1||/||T2|| : 0.4363 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 | | 0.101982 | | 6 5 | 1 1 | 66 | | 0.376305 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.651159 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.488354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.079981 Printed all double excitations greater than 0.183311 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= 0.430525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270447 7.359239 2 0.366916 9.984304 3 0.432319 11.763993 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= 0.432319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270355 7.356730 2 0.366827 9.981865 3 0.432262 11.762458 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.742337552108793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9422 % Double Excitation Contribution : 92.0578 % ||T1||/||T2|| : 0.2937 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 | | -0.074280 | | 6 5 | 1 1 | 66 | | 0.262852 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.217745 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.700278 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.568682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.056364 Printed all double excitations greater than 0.191894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5118 % Double Excitation Contribution : 98.4882 % ||T1||/||T2|| : 0.1239 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 | | -0.033258 | | 2 1 | 1 2 | 16 | | 0.044830 | | 6 5 | 1 1 | 66 | | -0.103221 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.421165 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823264 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.234741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.024591 Printed all double excitations greater than 0.198482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6233 % Double Excitation Contribution : 83.3767 % ||T1||/||T2|| : 0.4465 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 | | 0.101941 | | 6 5 | 1 1 | 66 | | 0.384399 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.648108 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.485212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.081543 Printed all double excitations greater than 0.182622 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= 0.366827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273608 7.445252 2 0.370010 10.068494 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= 0.370010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273457 7.441135 2 0.369861 10.064419 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= 0.369861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273464 7.441341 2 0.369868 10.064610 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 -108.804732318338409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1832 % Double Excitation Contribution : 91.8168 % ||T1||/||T2|| : 0.2985 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 | | -0.075608 | | 6 5 | 1 1 | 66 | | 0.266863 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.216949 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.699829 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.567567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.057213 Printed all double excitations greater than 0.191642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5939 % Double Excitation Contribution : 98.4061 % ||T1||/||T2|| : 0.1273 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 | | -0.034612 | | 2 1 | 1 2 | 16 | | 0.045505 | | 6 5 | 1 1 | 66 | | -0.106296 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.418499 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823292 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.236747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.025250 Printed all double excitations greater than 0.198400 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277899 7.562010 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277706 7.556769 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277715 7.557009 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.896884972823443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5222 % Double Excitation Contribution : 91.4778 % ||T1||/||T2|| : 0.3052 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 | | -0.077383 | | 6 5 | 1 1 | 66 | | 0.272417 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215894 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.699227 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.058386 Printed all double excitations greater than 0.191288 ******************************************************************************* -------------------------- 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= 0.408407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373135052 6.4576289678 2 0.2798440310 7.6149434466 3 0.3430185046 9.3340083194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.937286440523380 @@ 2 2 -108.894755914704547 @@ 2 3 -108.831581441124655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5038 % Double Excitation Contribution (+/-): 5.6101 % / 91.8861 % ||T1||/||T2|| : 0.1603 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 | | -0.109409 | | 2 1 | 2 2 | 17 | | 0.047264 | | 2 1 | 3 2 | 18 | | 0.039232 | | 6 5 | 1 1 | 66 | | -0.088988 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.224938 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629010 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.664276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.031647 Printed all double excitations greater than 0.197480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4265 % Double Excitation Contribution (+/-): 31.7368 % / 50.8368 % ||T1||/||T2|| : 0.4594 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 | | 0.409482 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.550225 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.563702 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.191180 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.350959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.083490 Printed all double excitations greater than 0.181740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6780 % Double Excitation Contribution (+/-): 1.0089 % / 94.3131 % ||T1||/||T2|| : 0.2215 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 | | 0.075371 | | 2 1 | 1 2 | 16 | | 0.079232 | | 6 5 | 1 1 | 66 | | -0.176931 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.420733 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.800000 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.223672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.043257 Printed all double excitations greater than 0.195266 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= 0.343019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240552 6.545756 2 0.283537 7.715444 3 0.346223 9.421215 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= 0.346223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240398 6.541550 2 0.283364 7.710718 3 0.346071 9.417077 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= 0.346071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240405 6.541749 2 0.283371 7.710911 3 0.346078 9.417257 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.828522113942256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4758 % Double Excitation Contribution (+/-): 5.6206 % / 91.9036 % ||T1||/||T2|| : 0.1593 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 | | -0.111076 | | 2 1 | 2 2 | 17 | | 0.047405 | | 2 1 | 3 2 | 18 | | 0.039460 | | 6 5 | 1 1 | 66 | | -0.084927 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225196 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629107 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.664117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.031470 Printed all double excitations greater than 0.197509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1664 % Double Excitation Contribution (+/-): 31.3905 % / 50.4430 % ||T1||/||T2|| : 0.4712 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 | | 0.418052 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.547180 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.561516 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.192238 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.348538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.085244 Printed all double excitations greater than 0.180924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4326 % Double Excitation Contribution (+/-): 1.0953 % / 93.4721 % ||T1||/||T2|| : 0.2397 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 | | 0.078293 | | 2 1 | 1 2 | 16 | | 0.080346 | | 6 5 | 1 1 | 66 | | -0.195138 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.419063 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.796424 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.220250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.046616 Printed all double excitations greater than 0.194492 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= 0.283371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243335 6.621471 2 0.286692 7.801275 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= 0.286692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243183 6.617359 2 0.286528 7.796816 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= 0.286528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243191 6.617561 2 0.286535 7.797007 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.888065207762438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4544 % Double Excitation Contribution (+/-): 5.6284 % / 91.9172 % ||T1||/||T2|| : 0.1586 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 | | -0.112542 | | 2 1 | 2 2 | 17 | | 0.047540 | | 2 1 | 3 2 | 18 | | 0.039667 | | 6 5 | 1 1 | 66 | | -0.081331 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225387 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629201 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.031333 Printed all double excitations greater than 0.197530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8824 % Double Excitation Contribution (+/-): 31.0531 % / 50.0645 % ||T1||/||T2|| : 0.4825 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 | | 0.426182 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.544195 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.559397 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.193046 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.086908 Printed all double excitations greater than 0.180131 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245126 6.670207 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245041 6.667898 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.929559183987394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4437 % Double Excitation Contribution (+/-): 5.6318 % / 91.9246 % ||T1||/||T2|| : 0.1583 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 | | -0.113515 | | 2 1 | 2 2 | 17 | | 0.047640 | | 2 1 | 3 2 | 18 | | 0.039804 | | 6 5 | 1 1 | 66 | | -0.079049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225476 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629243 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.031264 Printed all double excitations greater than 0.197541 ******************************************************************************* -------------------------- 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= 0.484169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676166590 7.2822197284 2 0.3641610229 9.9093255078 3 0.4305246469 11.7151715779 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.906983286734814 @@ 3 2 -108.810438922833029 @@ 3 3 -108.744075298837927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7302 % Double Excitation Contribution : 92.2698 % ||T1||/||T2|| : 0.2894 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 | | -0.073069 | | 7 5 | 1 1 | 66 | | 0.259276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.700693 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.218475 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.569618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.055607 Printed all double excitations greater than 0.192114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4405 % Double Excitation Contribution : 98.5595 % ||T1||/||T2|| : 0.1209 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 | | -0.032181 | | 3 1 | 1 2 | 16 | | 0.044148 | | 7 5 | 1 1 | 66 | | -0.100470 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.423541 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.232987 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.024004 Printed all double excitations greater than 0.198554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9925 % Double Excitation Contribution : 84.0075 % ||T1||/||T2|| : 0.4363 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 | | 0.101982 | | 7 5 | 1 1 | 66 | | 0.376305 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.651159 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.488354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.079981 Printed all double excitations greater than 0.183311 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= 0.430525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270447 7.359239 2 0.366916 9.984304 3 0.432319 11.763993 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= 0.432319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270355 7.356730 2 0.366827 9.981865 3 0.432262 11.762458 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.742337552108793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9422 % Double Excitation Contribution : 92.0578 % ||T1||/||T2|| : 0.2937 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 | | -0.074280 | | 7 5 | 1 1 | 66 | | 0.262852 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.700278 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.217745 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.568682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.056364 Printed all double excitations greater than 0.191894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5118 % Double Excitation Contribution : 98.4882 % ||T1||/||T2|| : 0.1239 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 | | -0.033258 | | 3 1 | 1 2 | 16 | | 0.044830 | | 7 5 | 1 1 | 66 | | -0.103221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.421165 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.234741 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.024591 Printed all double excitations greater than 0.198482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6233 % Double Excitation Contribution : 83.3767 % ||T1||/||T2|| : 0.4465 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 | | 0.101941 | | 7 5 | 1 1 | 66 | | 0.384399 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.648108 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.485212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.081543 Printed all double excitations greater than 0.182622 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= 0.366827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273608 7.445252 2 0.370010 10.068494 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= 0.370010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273457 7.441135 2 0.369861 10.064419 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= 0.369861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273464 7.441341 2 0.369868 10.064610 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 -108.804732318338381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1832 % Double Excitation Contribution : 91.8168 % ||T1||/||T2|| : 0.2985 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 | | -0.075608 | | 7 5 | 1 1 | 66 | | 0.266863 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.699829 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.216949 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.567567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.057213 Printed all double excitations greater than 0.191642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5939 % Double Excitation Contribution : 98.4061 % ||T1||/||T2|| : 0.1273 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 | | -0.034612 | | 3 1 | 1 2 | 16 | | 0.045505 | | 7 5 | 1 1 | 66 | | -0.106296 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.418499 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.236747 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.025250 Printed all double excitations greater than 0.198400 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277899 7.562010 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277706 7.556769 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277715 7.557009 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.896884972823457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5222 % Double Excitation Contribution : 91.4778 % ||T1||/||T2|| : 0.3052 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 | | -0.077383 | | 7 5 | 1 1 | 66 | | 0.272417 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.699227 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215894 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.058386 Printed all double excitations greater than 0.191288 ******************************************************************************* -------------------------- 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= 0.408407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373135052 6.4576289678 2 0.2798440310 7.6149434466 3 0.3430185046 9.3340083194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.937286440523380 @@ 3 2 -108.894755914704547 @@ 3 3 -108.831581441124641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5038 % Double Excitation Contribution (+/-): 5.6101 % / 91.8861 % ||T1||/||T2|| : 0.1603 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 | | -0.109409 | | 3 1 | 2 2 | 17 | | 0.047264 | | 3 1 | 3 2 | 18 | | 0.039232 | | 7 5 | 1 1 | 66 | | -0.088988 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629010 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.224938 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.664276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.031647 Printed all double excitations greater than 0.197480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4265 % Double Excitation Contribution (+/-): 31.7368 % / 50.8368 % ||T1||/||T2|| : 0.4594 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 | | 0.409482 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.191180 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.563702 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.550225 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.350959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.083490 Printed all double excitations greater than 0.181740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6780 % Double Excitation Contribution (+/-): 1.0089 % / 94.3131 % ||T1||/||T2|| : 0.2215 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 | | 0.075371 | | 3 1 | 1 2 | 16 | | 0.079232 | | 7 5 | 1 1 | 66 | | -0.176931 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.420733 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.223672 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.800000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.043257 Printed all double excitations greater than 0.195266 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= 0.343019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240552 6.545756 2 0.283537 7.715444 3 0.346223 9.421215 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= 0.346223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240398 6.541550 2 0.283364 7.710718 3 0.346071 9.417077 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= 0.346071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240405 6.541749 2 0.283371 7.710911 3 0.346078 9.417257 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.828522113942242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4758 % Double Excitation Contribution (+/-): 5.6206 % / 91.9036 % ||T1||/||T2|| : 0.1593 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 | | -0.111076 | | 3 1 | 2 2 | 17 | | 0.047405 | | 3 1 | 3 2 | 18 | | 0.039460 | | 7 5 | 1 1 | 66 | | -0.084927 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629107 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225196 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.664117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.031470 Printed all double excitations greater than 0.197509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1664 % Double Excitation Contribution (+/-): 31.3905 % / 50.4430 % ||T1||/||T2|| : 0.4712 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 | | 0.418052 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.192238 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.561516 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.547180 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.348538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.085244 Printed all double excitations greater than 0.180924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4326 % Double Excitation Contribution (+/-): 1.0953 % / 93.4721 % ||T1||/||T2|| : 0.2397 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 | | 0.078293 | | 3 1 | 1 2 | 16 | | 0.080346 | | 7 5 | 1 1 | 66 | | -0.195138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.419063 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.220250 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.796424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.046616 Printed all double excitations greater than 0.194492 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= 0.283371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243335 6.621471 2 0.286692 7.801275 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= 0.286692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243183 6.617359 2 0.286528 7.796816 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= 0.286528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243191 6.617561 2 0.286535 7.797007 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.888065207762438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4544 % Double Excitation Contribution (+/-): 5.6284 % / 91.9172 % ||T1||/||T2|| : 0.1586 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 | | -0.112542 | | 3 1 | 2 2 | 17 | | 0.047540 | | 3 1 | 3 2 | 18 | | 0.039667 | | 7 5 | 1 1 | 66 | | -0.081331 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629201 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225387 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.031333 Printed all double excitations greater than 0.197530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8824 % Double Excitation Contribution (+/-): 31.0531 % / 50.0645 % ||T1||/||T2|| : 0.4825 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 | | 0.426182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.193046 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.559397 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.544195 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.346282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.086908 Printed all double excitations greater than 0.180131 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245126 6.670207 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245041 6.667898 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.929559183987394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4437 % Double Excitation Contribution (+/-): 5.6318 % / 91.9246 % ||T1||/||T2|| : 0.1583 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 | | -0.113515 | | 3 1 | 2 2 | 17 | | 0.047640 | | 3 1 | 3 2 | 18 | | 0.039804 | | 7 5 | 1 1 | 66 | | -0.079049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629243 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225476 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.031264 Printed all double excitations greater than 0.197541 ******************************************************************************* -------------------------- 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= 0.433345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2596993248 7.0667781061 2 0.3147756925 8.5654823082 3 0.3260226801 8.8715284089 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.914900620915091 @@ 4 2 -108.859824253223820 @@ 4 3 -108.848577265627128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||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 | | 0.011076 | | 2 3 | 11 1 | 42 | | -0.003529 | | 3 2 | 5 1 | 21 | | -0.011076 | | 3 2 | 11 1 | 27 | | 0.003528 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490554 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490538 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490556 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003293 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7525 % Double Excitation Contribution : 99.2475 % ||T1||/||T2|| : 0.0871 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 | | 0.052965 | | 2 3 | 2 1 | 33 | | -0.022227 | | 2 3 | 3 1 | 34 | | -0.017471 | | 3 2 | 1 1 | 17 | | 0.052965 | | 3 2 | 2 1 | 18 | | -0.022226 | | 3 2 | 3 1 | 19 | | -0.017471 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.282193 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.647840 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.647842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.017349 Printed all double excitations greater than 0.199246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4372 % Double Excitation Contribution : 98.5628 % ||T1||/||T2|| : 0.1208 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 | | -0.076032 | | 2 3 | 2 1 | 33 | | 0.028656 | | 3 2 | 1 1 | 17 | | -0.076031 | | 3 2 | 2 1 | 18 | | 0.028656 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.668950 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.668949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.023977 Printed all double excitations greater than 0.198558 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= 0.326023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263312 7.165081 2 0.319548 8.695344 3 0.329824 8.974972 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= 0.329824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263188 7.161719 2 0.319388 8.690990 3 0.329695 8.971449 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= 0.329695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263193 7.161834 2 0.319393 8.691138 3 0.329699 8.971569 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.844900853854199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||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 | | 0.011097 | | 2 3 | 11 1 | 42 | | -0.003531 | | 3 2 | 5 1 | 21 | | -0.011097 | | 3 2 | 11 1 | 27 | | 0.003531 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490519 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490516 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490520 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003299 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8711 % Double Excitation Contribution : 99.1289 % ||T1||/||T2|| : 0.0937 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 | | 0.057488 | | 2 3 | 2 1 | 33 | | -0.023481 | | 3 2 | 1 1 | 17 | | 0.057488 | | 3 2 | 2 1 | 18 | | -0.023481 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.275760 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.648232 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.648232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.018667 Printed all double excitations greater than 0.199127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4677 % Double Excitation Contribution : 98.5323 % ||T1||/||T2|| : 0.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.077077 | | 2 3 | 2 1 | 33 | | 0.028610 | | 3 2 | 1 1 | 17 | | -0.077077 | | 3 2 | 2 1 | 18 | | 0.028610 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.668393 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.668393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.024230 Printed all double excitations greater than 0.198527 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= 0.319393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263525 7.170890 2 0.319825 8.702878 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= 0.319825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263511 7.170511 2 0.319807 8.702389 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 -108.854793023586481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||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 | | 0.011095 | | 2 3 | 11 1 | 42 | | -0.003530 | | 3 2 | 5 1 | 21 | | -0.011095 | | 3 2 | 11 1 | 27 | | 0.003530 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490516 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490514 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490516 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003298 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8799 % Double Excitation Contribution : 99.1201 % ||T1||/||T2|| : 0.0942 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 | | 0.057814 | | 2 3 | 2 1 | 33 | | -0.023556 | | 3 2 | 1 1 | 17 | | 0.057814 | | 3 2 | 2 1 | 18 | | -0.023556 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.275133 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.648316 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.648317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.018760 Printed all double excitations greater than 0.199118 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265285 7.218765 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265230 7.217268 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.909370215273782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011107 | | 2 3 | 11 1 | 42 | | -0.003532 | | 3 2 | 5 1 | 21 | | -0.011107 | | 3 2 | 11 1 | 27 | | 0.003532 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490501 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490499 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490501 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.003302 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= 0.415213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919698926 5.2237665030 2 0.2437467714 6.6326870469 3 0.3429922060 9.3332926989 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982630053157393 @@ 4 2 -108.930853174294754 @@ 4 3 -108.831607739693112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2619 % Double Excitation Contribution (+/-): 0.0649 % / 99.6732 % ||T1||/||T2|| : 0.0512 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 | | -0.031492 | | 2 3 | 5 1 | 36 | | 0.010858 | | 3 2 | 1 1 | 17 | | -0.031492 | | 3 2 | 5 1 | 21 | | 0.010858 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482153 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487994 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487994 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010235 Printed all double excitations greater than 0.199738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7857 % Double Excitation Contribution (+/-): 0.2050 % / 99.0094 % ||T1||/||T2|| : 0.0890 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 | | -0.058234 | | 3 2 | 1 1 | 17 | | 0.058234 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.462336 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.500789 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.500789 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.462336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.017727 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7051 % Double Excitation Contribution (+/-): 9.5348 % / 86.7601 % ||T1||/||T2|| : 0.1962 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 | | 0.119251 | | 2 3 | 2 1 | 33 | | -0.051390 | | 3 2 | 1 1 | 17 | | -0.119251 | | 3 2 | 2 1 | 18 | | 0.051390 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.423791 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.421190 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.340918 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.340918 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.421190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.038497 Printed all double excitations greater than 0.196260 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= 0.342992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194590 5.295065 2 0.246775 6.715079 3 0.346095 9.417731 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= 0.346095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194480 5.292068 2 0.246650 6.711684 3 0.345967 9.414251 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= 0.345967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194484 5.292192 2 0.246655 6.711825 3 0.345972 9.414383 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 -108.828627723799073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2609 % Double Excitation Contribution (+/-): 0.0648 % / 99.6742 % ||T1||/||T2|| : 0.0511 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 | | -0.031408 | | 2 3 | 5 1 | 36 | | 0.010866 | | 3 2 | 1 1 | 17 | | -0.031408 | | 3 2 | 5 1 | 21 | | 0.010866 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482271 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487850 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487850 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010216 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7874 % Double Excitation Contribution (+/-): 0.2003 % / 99.0123 % ||T1||/||T2|| : 0.0891 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 | | -0.058267 | | 3 2 | 1 1 | 17 | | 0.058267 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.463745 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.499795 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.499795 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.463745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.017747 Printed all double excitations greater than 0.199211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9712 % Double Excitation Contribution (+/-): 9.5629 % / 86.4659 % ||T1||/||T2|| : 0.2034 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 | | 0.124045 | | 2 3 | 2 1 | 33 | | -0.052400 | | 3 2 | 1 1 | 17 | | -0.124045 | | 3 2 | 2 1 | 18 | | 0.052400 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.415258 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.420348 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.344906 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.344906 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.420348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.039856 Printed all double excitations greater than 0.195989 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= 0.246655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197863 5.384138 2 0.250527 6.817195 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= 0.250527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197736 5.380663 2 0.250382 6.813239 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= 0.250382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197741 5.380794 2 0.250387 6.813386 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 -108.924212595284246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2603 % Double Excitation Contribution (+/-): 0.0646 % / 99.6751 % ||T1||/||T2|| : 0.0511 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 | | -0.031341 | | 2 3 | 5 1 | 36 | | 0.010888 | | 3 2 | 1 1 | 17 | | -0.031341 | | 3 2 | 5 1 | 21 | | 0.010888 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482526 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487567 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487567 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.010204 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7902 % Double Excitation Contribution (+/-): 0.1946 % / 99.0153 % ||T1||/||T2|| : 0.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.058332 | | 3 2 | 1 1 | 17 | | 0.058332 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.465546 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.498482 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.498482 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.465546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.017779 Printed all double excitations greater than 0.199208 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199438 5.426976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199384 5.425507 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.975216213921641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2601 % Double Excitation Contribution (+/-): 0.0646 % / 99.6753 % ||T1||/||T2|| : 0.0511 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 | | -0.031313 | | 2 3 | 5 1 | 36 | | 0.010897 | | 3 2 | 1 1 | 17 | | -0.031313 | | 3 2 | 5 1 | 21 | | 0.010897 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482578 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487499 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487499 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.010199 Printed all double excitations greater than 0.199740 ******************************************************************************* -------------------------- 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= 0.534632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1300879959 3.5398744375 2 0.1415030617 3.8504941781 3 0.4178735567 11.3709179021 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.044511949812673 @@ 5 2 -109.033096884037022 @@ 5 3 -108.756726389025374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2508 % Double Excitation Contribution : 3.7492 % ||T1||/||T2|| : 5.0668 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 | | -0.691211 | | 7 3 | 1 1 | 73 | | 0.691211 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.039043 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071325 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.039043 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6279 % Double Excitation Contribution : 3.3721 % ||T1||/||T2|| : 5.3530 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 | | 0.287119 | | 6 2 | 1 1 | 57 | | -0.649215 | | 7 3 | 1 1 | 73 | | -0.649215 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060880 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4625 % Double Excitation Contribution : 7.5375 % ||T1||/||T2|| : 3.5024 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 | | 0.895384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.088947 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.069494 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.067426 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.067426 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.069268 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.069268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.192315 Printed all double excitations greater than 0.054909 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= 0.417874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139157 3.786651 2 0.169608 4.615270 3 0.428461 11.659025 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= 0.428461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138415 3.766474 2 0.167436 4.556163 3 0.427564 11.634606 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= 0.427564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138476 3.768127 2 0.167623 4.561258 3 0.427640 11.636679 Converged root to diff. -0.000076 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.746959853328192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1557 % Double Excitation Contribution : 3.8443 % ||T1||/||T2|| : 5.0012 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 | | -0.690662 | | 7 3 | 1 1 | 73 | | 0.690662 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070982 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5419 % Double Excitation Contribution : 3.4581 % ||T1||/||T2|| : 5.2837 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 | | 0.335166 | | 6 2 | 1 1 | 57 | | -0.635502 | | 7 3 | 1 1 | 73 | | -0.635502 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060870 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4823 % Double Excitation Contribution : 7.5177 % ||T1||/||T2|| : 3.5074 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 | | 0.882357 | | 6 2 | 1 1 | 57 | | 0.194145 | | 7 3 | 1 1 | 73 | | 0.194145 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.088689 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.069360 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.068345 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.068345 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.070396 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.070396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054837 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= 0.167623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153315 4.171901 2 0.206991 5.632521 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= 0.206991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151437 4.120824 2 0.202475 5.509612 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= 0.202475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151659 4.126845 2 0.203012 5.524245 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= 0.203012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151634 4.126161 2 0.202957 5.522727 Converged root to diff. 0.000056 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.971643440995564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9924 % Double Excitation Contribution : 4.0076 % ||T1||/||T2|| : 4.8941 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 | | -0.689718 | | 7 3 | 1 1 | 73 | | 0.689718 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070258 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3216 % Double Excitation Contribution : 3.6784 % ||T1||/||T2|| : 5.1172 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 | | 0.410954 | | 5 1 | 2 2 | 30 | | -0.201044 | | 6 2 | 1 1 | 57 | | -0.609205 | | 7 3 | 1 1 | 73 | | -0.609205 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059960 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038359 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154047 4.191842 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153939 4.188896 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153944 4.189024 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.020656134593708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9632 % Double Excitation Contribution : 4.0368 % ||T1||/||T2|| : 4.8756 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 | | -0.689545 | | 7 3 | 1 1 | 73 | | 0.689545 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070107 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040184 ******************************************************************************* -------------------------- 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= 0.284415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0386825261 1.0526050804 2 0.0888925732 2.4188899615 3 0.2748992467 7.4803890218 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.135917419592886 @@ 5 2 -109.085707372556982 @@ 5 3 -108.899700698980340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3376 % Double Excitation Contribution (+/-): 0.1548 % / 0.5076 % ||T1||/||T2|| : 12.2463 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 | | 0.693375 | | 7 3 | 1 1 | 73 | | 0.693375 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004310 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003329 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004310 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003329 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006117 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006321 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003776 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005665 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004371 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004213 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006117 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006321 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003776 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005665 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004371 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004213 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010868 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004316 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009106 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003284 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004040 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004744 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004016 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003626 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005008 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003468 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003468 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009106 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005363 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003284 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003280 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004040 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006902 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005116 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004244 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004046 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010868 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004316 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004744 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004016 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003626 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005008 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007623 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004144 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003608 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004144 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004229 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011501 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005924 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004003 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006852 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011501 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006852 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003633 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004094 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003459 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004119 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003579 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014792 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003778 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004315 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006364 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003583 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004504 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004278 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003876 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003875 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011621 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006349 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003633 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011621 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006349 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003875 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006998 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003532 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003546 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004087 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007623 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011501 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004119 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003579 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004144 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003608 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004229 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006852 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011501 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005924 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004003 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006852 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004094 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003459 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003633 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004144 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011621 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006349 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003875 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004315 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006364 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003583 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004504 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004278 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003876 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006998 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003633 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003532 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003546 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011621 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006349 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003875 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014792 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003778 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004087 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005363 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003280 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006902 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005116 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004244 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3369 % Double Excitation Contribution (+/-): 0.1059 % / 0.5573 % ||T1||/||T2|| : 12.2391 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 | | 0.698779 | | 7 3 | 1 1 | 73 | | -0.698779 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003826 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003826 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005585 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005693 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003516 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005781 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003970 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004269 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005585 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005693 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003516 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005781 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003970 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004269 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009374 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003748 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007913 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008692 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005797 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004959 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003343 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009747 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006564 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003659 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003739 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004515 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005250 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004978 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003589 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003589 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005606 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007913 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003747 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008692 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003405 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005797 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009747 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006564 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003739 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005250 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004978 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009374 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003748 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004959 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003343 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003659 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004515 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006903 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003451 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003339 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003459 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003338 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011419 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005845 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003983 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006802 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003787 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003552 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004092 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003287 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005474 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014204 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003566 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005598 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003780 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003855 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004114 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003612 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003475 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011387 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006242 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003931 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006903 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003451 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004092 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003287 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003339 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003459 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003338 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011419 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005845 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003983 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006802 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003552 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003787 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005598 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003780 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003475 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004114 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003612 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011387 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006242 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003855 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005474 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014204 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003566 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003931 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005661 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005707 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008295 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005706 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005385 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006250 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003636 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005661 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005707 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005606 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008295 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003747 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003405 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005706 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005385 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006250 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.1793 % / 0.9886 % ||T1||/||T2|| : 9.1991 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 | | 0.926127 | | 5 1 | 2 2 | 30 | | -0.318380 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030379 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 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= 0.274899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038772 1.055031 2 0.089241 2.428365 3 0.275073 7.485108 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= 0.275073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038770 1.054993 2 0.089235 2.428196 3 0.275070 7.485028 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.899530203141424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3378 % Double Excitation Contribution (+/-): 0.1547 % / 0.5074 % ||T1||/||T2|| : 12.2482 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 | | 0.693355 | | 7 3 | 1 1 | 73 | | 0.693355 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004312 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003331 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004312 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003331 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006123 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006326 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003779 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005667 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004374 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004214 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006123 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006326 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003779 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005667 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004374 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004214 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010860 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004312 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009095 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003283 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004035 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004734 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004013 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003624 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005007 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003466 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003466 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009095 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005365 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003283 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003281 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004035 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006896 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005112 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004241 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004044 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010860 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004312 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004734 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004013 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003624 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005007 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007624 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004144 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003608 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004144 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004230 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011499 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005924 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004004 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006852 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011499 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006852 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003632 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004094 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003457 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004118 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003577 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014791 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003778 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004317 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006364 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003582 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004505 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004278 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003875 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003875 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011619 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006349 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003633 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011619 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006349 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003875 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006995 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003531 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003546 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004087 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007624 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011499 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004118 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003577 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004144 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003608 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004230 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006852 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011499 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005924 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004004 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006852 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004094 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003457 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003632 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004144 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011619 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006349 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003875 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004317 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006364 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003582 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004505 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004278 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003875 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006995 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003633 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003531 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003546 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011619 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006349 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003875 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014791 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003778 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004087 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005365 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003281 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006896 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005112 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004241 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3365 % Double Excitation Contribution (+/-): 0.1058 % / 0.5577 % ||T1||/||T2|| : 12.2358 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 | | 0.698767 | | 7 3 | 1 1 | 73 | | -0.698767 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003829 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003829 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005596 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005702 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003522 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005786 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003974 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004273 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005596 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005702 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003522 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005786 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003974 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004273 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009367 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003743 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007970 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008734 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005830 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004944 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003336 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009746 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006564 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003658 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003739 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004515 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005248 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004976 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003588 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003588 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005596 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007970 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003745 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008734 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003398 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005830 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009746 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006564 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003739 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005248 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004976 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009367 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003743 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004944 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003336 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003658 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004515 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006904 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003451 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003339 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003459 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003339 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011418 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005846 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003984 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006803 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003787 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003551 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004092 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003286 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005454 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014197 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003565 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005605 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003783 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003856 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004115 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003603 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003476 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011387 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006243 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003546 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003932 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006904 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003451 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004092 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003286 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003339 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003459 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003339 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011418 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005846 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003984 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006803 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003551 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003787 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003546 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005605 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003783 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003476 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004115 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003603 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011387 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006243 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003856 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005454 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014197 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003565 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003932 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005661 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005708 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008291 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005707 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005385 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006251 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003636 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005661 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005708 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005596 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008291 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003745 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003398 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005707 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005385 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006251 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.1792 % / 0.9884 % ||T1||/||T2|| : 9.2004 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 | | 0.926094 | | 5 1 | 2 2 | 30 | | -0.318442 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030381 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 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= 0.089235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040325 1.097296 2 0.095205 2.590654 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= 0.095205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040286 1.096225 2 0.095042 2.586237 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= 0.095042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040287 1.096254 2 0.095047 2.586358 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.079553039189292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3428 % Double Excitation Contribution (+/-): 0.1536 % / 0.5036 % ||T1||/||T2|| : 12.2945 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 | | 0.692977 | | 7 3 | 1 1 | 73 | | 0.692977 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004359 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003361 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004359 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003361 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006204 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006373 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003819 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005697 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004403 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004230 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006204 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006373 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003819 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005697 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004403 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004230 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010763 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004259 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008984 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003250 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003979 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004458 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003899 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003606 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005014 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003435 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003435 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008984 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005404 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003250 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003314 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003979 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006792 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005053 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004195 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004013 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010763 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004259 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004458 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003899 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003606 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005014 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007624 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004143 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003610 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004143 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004246 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011451 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005905 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003996 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006842 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011451 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006842 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003620 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004068 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003417 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004084 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003528 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014627 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003746 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004314 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006354 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003583 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004490 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004264 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003869 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003872 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011577 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006339 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003622 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011577 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006339 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003872 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006966 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003527 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003541 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004085 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007624 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011451 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004084 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003528 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004143 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003610 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004246 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006842 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011451 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005905 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003996 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006842 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004068 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003417 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003620 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004143 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011577 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006339 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003872 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004314 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006354 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003583 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004490 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004264 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003869 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006966 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003622 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003527 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003541 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011577 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006339 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003872 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014627 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003746 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004085 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005404 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003314 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006792 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005053 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004195 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1037 % / 0.5639 % ||T1||/||T2|| : 12.1975 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 | | 0.698524 | | 7 3 | 1 1 | 73 | | -0.698524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003882 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003882 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005751 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005792 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003615 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005854 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004021 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004320 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005751 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005792 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003615 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005854 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004021 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004320 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009247 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003679 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008963 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009374 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006345 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004577 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009765 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006552 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003638 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003756 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004518 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005230 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004952 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003560 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003560 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005292 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008963 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003636 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009374 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003279 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006345 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009765 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006552 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003756 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005230 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004952 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009247 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003679 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004577 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003638 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004518 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006913 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003456 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003330 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003473 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003341 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011387 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005845 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003988 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006802 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003790 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003507 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004101 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003273 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005025 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014165 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003563 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005667 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003801 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003857 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004146 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003373 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003475 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011352 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006238 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003548 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003936 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006913 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003456 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004101 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003273 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003330 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003473 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003341 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011387 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005845 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003988 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006802 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003507 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003790 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003548 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005667 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003801 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003475 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004146 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003373 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011352 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006238 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003857 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005025 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014165 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003563 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003936 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005654 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005701 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008240 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005699 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005373 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006241 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003633 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005654 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005701 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005292 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008240 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003636 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003279 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005699 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005373 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006241 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.040287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040677 1.106879 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.040677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040675 1.106812 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.133925339375153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3438 % Double Excitation Contribution (+/-): 0.1534 % / 0.5028 % ||T1||/||T2|| : 12.3042 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 | | 0.692887 | | 7 3 | 1 1 | 73 | | 0.692887 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004371 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003368 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004371 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003368 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006225 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006385 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003829 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005706 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004410 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004235 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006225 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006385 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003829 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005706 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004410 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004235 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010742 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004248 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008960 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003241 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003967 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004401 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003876 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003599 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005016 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003427 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003427 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008960 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005410 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003241 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003322 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003967 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006768 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005040 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004185 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004007 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010742 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004248 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004401 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003876 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003599 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005016 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007625 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004143 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003611 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004143 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004249 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011440 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005900 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003994 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006839 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011440 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006839 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003617 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004063 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003407 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004077 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003516 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014591 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003739 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004314 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006350 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003585 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004487 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004259 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003869 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003871 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011567 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003242 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006337 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003620 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011567 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006337 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003871 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003526 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003540 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004085 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007625 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011440 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004077 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003516 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004143 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003611 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004249 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006839 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011440 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005900 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003994 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006839 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004063 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003407 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003617 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004143 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011567 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006337 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003871 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004314 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006350 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003585 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004487 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004259 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003869 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003620 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003526 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003540 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011567 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003242 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006337 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003871 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014591 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003739 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004085 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005410 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003322 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006768 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005040 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004185 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003240 ******************************************************************************* -------------------------- 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= 0.572297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518935218 4.1332329804 2 0.2960327780 8.0554616617 3 0.5053523371 13.7513366062 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.022706423921790 @@ 6 2 -108.878567167680842 @@ 6 3 -108.669247608610362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0856 % Double Excitation Contribution : 4.9144 % ||T1||/||T2|| : 4.3987 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 | | 0.969061 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066088 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098908 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.054347 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.941213 | | 5 2 | 2 1 | 34 | | -0.243468 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050718 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.067336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4148 % Double Excitation Contribution : 64.5852 % ||T1||/||T2|| : 0.7405 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 | | 0.565497 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.596165 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.242603 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.383538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.119021 Printed all double excitations greater than 0.160730 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= 0.505352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155497 4.231276 2 0.299755 8.156756 3 0.509270 13.857947 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= 0.509270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155302 4.225969 2 0.299553 8.151243 3 0.509052 13.852009 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= 0.509052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155312 4.226252 2 0.299564 8.151540 3 0.509066 13.852390 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.665533977834528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9985 % Double Excitation Contribution : 5.0015 % ||T1||/||T2|| : 4.3582 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 | | 0.968477 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066238 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.101140 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.055898 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194934 Printed all double excitations greater than 0.044728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8677 % Double Excitation Contribution : 4.1323 % ||T1||/||T2|| : 4.8166 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 | | 0.940599 | | 5 2 | 2 1 | 34 | | -0.245387 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050428 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.066892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2484 % Double Excitation Contribution : 63.7516 % ||T1||/||T2|| : 0.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.571625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.591498 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.238290 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.383096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.120413 Printed all double excitations greater than 0.159689 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= 0.299564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163985 4.462248 2 0.308837 8.403875 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= 0.308837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163664 4.453533 2 0.308487 8.394364 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= 0.308487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163676 4.453848 2 0.308500 8.394707 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.866100114900675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8034 % Double Excitation Contribution : 5.1966 % ||T1||/||T2|| : 4.2712 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 | | 0.967115 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066436 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106065 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.059185 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8664 % Double Excitation Contribution : 4.1336 % ||T1||/||T2|| : 4.8158 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 | | 0.939055 | | 5 2 | 2 1 | 34 | | -0.250124 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.049641 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.065655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168184 4.576511 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168058 4.573090 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168061 4.573182 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.006538612050079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7167 % Double Excitation Contribution : 5.2833 % ||T1||/||T2|| : 4.2341 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 | | 0.966461 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066421 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108258 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.060599 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 ******************************************************************************* -------------------------- 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= 0.583955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1143406858 3.1113683320 2 0.2584324396 7.0323044072 3 0.5100034473 13.8778997539 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.060259259913096 @@ 6 2 -108.916167506077471 @@ 6 3 -108.664596498373470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8294 % Double Excitation Contribution (+/-): 0.2055 % / 0.9651 % ||T1||/||T2|| : 9.1884 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 | | 0.983776 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024799 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.035633 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0098 % Double Excitation Contribution (+/-): 0.1327 % / 0.8575 % ||T1||/||T2|| : 9.9993 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 | | 0.944835 | | 5 2 | 2 1 | 34 | | -0.272854 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025080 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024444 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.023159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2229 % Double Excitation Contribution (+/-): 9.8419 % / 69.9352 % ||T1||/||T2|| : 0.5035 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 | | 0.144363 | | 5 2 | 2 1 | 34 | | 0.101483 | | 6 1 | 1 1 | 1 | | 0.394009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.575750 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.279230 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.536535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.089940 Printed all double excitations greater than 0.178636 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= 0.510003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117882 3.207746 2 0.261942 7.127805 3 0.515089 14.016286 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= 0.515089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117659 3.201674 2 0.261717 7.121688 3 0.514759 14.007318 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= 0.514759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117674 3.202060 2 0.261731 7.122068 3 0.514781 14.007900 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.659819091469970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.2032 % / 0.9771 % ||T1||/||T2|| : 9.1503 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 | | 0.983523 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024526 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.036311 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0124 % Double Excitation Contribution (+/-): 0.1317 % / 0.8559 % ||T1||/||T2|| : 10.0128 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 | | 0.944143 | | 5 2 | 2 1 | 34 | | -0.275015 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024897 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024337 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9008 % Double Excitation Contribution (+/-): 9.2158 % / 67.8834 % ||T1||/||T2|| : 0.5450 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 | | 0.145797 | | 5 2 | 2 1 | 34 | | 0.106597 | | 6 1 | 1 1 | 1 | | 0.425061 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.559268 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.270239 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.536947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.095710 Printed all double excitations greater than 0.175612 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= 0.261731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126606 3.445137 2 0.270918 7.372043 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= 0.270918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126345 3.438017 2 0.270646 7.364643 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= 0.270646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126352 3.438221 2 0.270653 7.364854 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.903946542327560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7992 % Double Excitation Contribution (+/-): 0.1964 % / 1.0044 % ||T1||/||T2|| : 9.0708 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 | | 0.982846 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023757 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037810 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0205 % Double Excitation Contribution (+/-): 0.1290 % / 0.8506 % ||T1||/||T2|| : 10.0543 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 | | 0.942226 | | 5 2 | 2 1 | 34 | | -0.280758 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024343 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.023982 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019794 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130061 3.539145 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129978 3.536888 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.044621681335641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7938 % Double Excitation Contribution (+/-): 0.1933 % / 1.0130 % ||T1||/||T2|| : 9.0500 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 | | 0.982557 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023418 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038279 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021966 ******************************************************************************* -------------------------- 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= 0.572297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518935218 4.1332329804 2 0.2960327780 8.0554616617 3 0.5053523371 13.7513366062 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.022706423921804 @@ 7 2 -108.878567167680842 @@ 7 3 -108.669247608610377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0856 % Double Excitation Contribution : 4.9144 % ||T1||/||T2|| : 4.3987 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 | | 0.969061 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066088 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.054347 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098908 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.941213 | | 5 3 | 2 1 | 42 | | -0.243468 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050718 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.067336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4148 % Double Excitation Contribution : 64.5852 % ||T1||/||T2|| : 0.7405 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 | | 0.565497 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.242603 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.596165 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.383538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.119021 Printed all double excitations greater than 0.160730 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= 0.505352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155497 4.231276 2 0.299755 8.156756 3 0.509270 13.857947 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= 0.509270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155302 4.225969 2 0.299553 8.151243 3 0.509052 13.852009 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= 0.509052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155312 4.226252 2 0.299564 8.151540 3 0.509066 13.852390 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.665533977834528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9985 % Double Excitation Contribution : 5.0015 % ||T1||/||T2|| : 4.3582 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 | | 0.968477 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066238 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.055898 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.101140 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194934 Printed all double excitations greater than 0.044728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8677 % Double Excitation Contribution : 4.1323 % ||T1||/||T2|| : 4.8166 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 | | 0.940599 | | 5 3 | 2 1 | 42 | | -0.245387 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050428 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.066892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2484 % Double Excitation Contribution : 63.7516 % ||T1||/||T2|| : 0.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.571625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.238290 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.591498 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.383096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.120413 Printed all double excitations greater than 0.159689 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= 0.299564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163985 4.462248 2 0.308837 8.403875 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= 0.308837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163664 4.453533 2 0.308487 8.394364 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= 0.308487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163676 4.453848 2 0.308500 8.394707 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.866100114900675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8034 % Double Excitation Contribution : 5.1966 % ||T1||/||T2|| : 4.2712 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 | | 0.967115 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066436 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.059185 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106065 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8664 % Double Excitation Contribution : 4.1336 % ||T1||/||T2|| : 4.8158 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 | | 0.939055 | | 5 3 | 2 1 | 42 | | -0.250124 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.049641 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.065655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168184 4.576511 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168058 4.573090 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168061 4.573182 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.006538612050093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7167 % Double Excitation Contribution : 5.2833 % ||T1||/||T2|| : 4.2341 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 | | 0.966461 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066421 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.060599 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108258 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 ******************************************************************************* -------------------------- 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= 0.583955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1143406858 3.1113683320 2 0.2584324396 7.0323044072 3 0.5100034473 13.8778997539 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.060259259913110 @@ 7 2 -108.916167506077471 @@ 7 3 -108.664596498373470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8294 % Double Excitation Contribution (+/-): 0.2055 % / 0.9651 % ||T1||/||T2|| : 9.1884 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 | | 0.983776 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024799 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.035633 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0098 % Double Excitation Contribution (+/-): 0.1327 % / 0.8575 % ||T1||/||T2|| : 9.9993 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 | | 0.944835 | | 5 3 | 2 1 | 42 | | -0.272854 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025080 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024444 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.023159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2229 % Double Excitation Contribution (+/-): 9.8419 % / 69.9352 % ||T1||/||T2|| : 0.5035 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 | | 0.144363 | | 5 3 | 2 1 | 42 | | 0.101483 | | 7 1 | 1 1 | 1 | | 0.394009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.279230 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.575750 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.536535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.089940 Printed all double excitations greater than 0.178636 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= 0.510003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117882 3.207746 2 0.261942 7.127805 3 0.515089 14.016286 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= 0.515089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117659 3.201674 2 0.261717 7.121688 3 0.514759 14.007318 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= 0.514759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117674 3.202060 2 0.261731 7.122068 3 0.514781 14.007900 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.659819091469970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.2032 % / 0.9771 % ||T1||/||T2|| : 9.1503 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 | | 0.983523 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024526 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.036311 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0124 % Double Excitation Contribution (+/-): 0.1317 % / 0.8559 % ||T1||/||T2|| : 10.0128 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 | | 0.944143 | | 5 3 | 2 1 | 42 | | -0.275015 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024897 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024337 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9008 % Double Excitation Contribution (+/-): 9.2158 % / 67.8834 % ||T1||/||T2|| : 0.5450 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 | | 0.145797 | | 5 3 | 2 1 | 42 | | 0.106597 | | 7 1 | 1 1 | 1 | | 0.425061 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.270239 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.559268 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.536947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.095710 Printed all double excitations greater than 0.175612 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= 0.261731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126606 3.445137 2 0.270918 7.372043 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= 0.270918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126345 3.438017 2 0.270646 7.364643 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= 0.270646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126352 3.438221 2 0.270653 7.364854 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.903946542327560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7992 % Double Excitation Contribution (+/-): 0.1964 % / 1.0044 % ||T1||/||T2|| : 9.0708 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 | | 0.982846 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023757 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037810 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0205 % Double Excitation Contribution (+/-): 0.1290 % / 0.8506 % ||T1||/||T2|| : 10.0543 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 | | 0.942226 | | 5 3 | 2 1 | 42 | | -0.280758 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024343 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.023982 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019794 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130061 3.539145 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129978 3.536888 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.044621681335656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7938 % Double Excitation Contribution (+/-): 0.1933 % / 1.0130 % ||T1||/||T2|| : 9.0500 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 | | 0.982557 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023418 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038279 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021966 ******************************************************************************* -------------------------- 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= 0.689022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0903285305 2.4579643472 2 0.1139727534 3.1013563809 3 0.6398001334 17.4098472472 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084271415258002 @@ 8 2 -109.060627192357416 @@ 8 3 -108.534799812320500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7266 % Double Excitation Contribution : 2.2734 % ||T1||/||T2|| : 6.5565 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 | | 0.696062 | | 7 2 | 1 1 | 17 | | -0.696062 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006416 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006416 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008370 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008370 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008594 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006276 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006696 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008594 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006276 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006696 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011071 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007168 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006347 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.014908 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007041 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010957 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009193 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006834 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.011553 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011345 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.007933 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010957 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012051 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007210 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010271 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006887 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.014908 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007041 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010957 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012051 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007210 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009193 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006834 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010271 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006887 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011071 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007168 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006347 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.011553 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011345 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.007933 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010957 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013346 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006762 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021746 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006854 | | 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | -0.006048 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006638 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013175 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021746 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013175 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006575 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007704 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006248 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006854 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006048 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007531 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007531 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022387 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022387 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012409 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007509 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007509 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012409 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007508 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006439 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013346 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006762 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006854 | | 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | -0.006048 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006854 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006048 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006638 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021746 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013175 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021746 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013175 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007704 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006248 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006575 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022387 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007531 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007531 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022387 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012409 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007509 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012409 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007509 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007508 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006439 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011071 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007168 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010957 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008614 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014327 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008668 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006324 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007045 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006539 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010957 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.017108 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008578 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012051 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007181 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007151 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008614 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | -0.006347 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007210 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.007298 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013249 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006569 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011071 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007168 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010957 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.007298 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008668 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013249 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008614 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010957 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.017108 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008578 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012051 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007181 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007151 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | -0.006347 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007210 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014327 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006539 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006569 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006324 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008614 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.006031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4111 % Double Excitation Contribution : 3.5889 % ||T1||/||T2|| : 5.1830 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 | | 0.692145 | | 7 2 | 1 1 | 17 | | 0.692145 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038775 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071779 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038775 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2235 % Double Excitation Contribution : 24.7765 % ||T1||/||T2|| : 1.7424 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 | | 0.607779 | | 7 2 | 2 1 | 18 | | 0.607774 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.159400 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.126349 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.159401 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.126348 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.197091 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.106173 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.106173 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.197092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.173463 Printed all double excitations greater than 0.099552 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= 0.639800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096616 2.629060 2 0.119770 3.259104 3 0.642242 17.476306 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= 0.642242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096328 2.621209 2 0.119499 3.251739 3 0.642126 17.473126 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= 0.642126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096341 2.621574 2 0.119512 3.252081 3 0.642131 17.473267 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.532469180531905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6915 % Double Excitation Contribution : 2.3085 % ||T1||/||T2|| : 6.5052 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 | | 0.695806 | | 7 2 | 1 1 | 17 | | -0.695806 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006454 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006454 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008552 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008552 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008690 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006346 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006783 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008690 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006346 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006783 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011093 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007177 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006360 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016487 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.006877 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007800 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010913 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009317 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006884 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.012806 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.012248 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008605 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010913 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012072 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007214 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010459 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006947 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016487 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.006877 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007800 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010913 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012072 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007214 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009317 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006884 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010459 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006947 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011093 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007177 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006360 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.012806 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.012248 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008605 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010913 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013383 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006774 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021783 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006885 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006655 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013194 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021783 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013194 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006583 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007653 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006185 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006885 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007636 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007636 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022419 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022419 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012424 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007524 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007524 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012424 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007521 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006459 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013383 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006774 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006885 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006885 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006655 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021783 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013194 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021783 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013194 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007653 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006185 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006583 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022419 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007636 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007636 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022419 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012424 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007524 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012424 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007524 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007521 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006459 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011093 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007177 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010913 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008615 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014458 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008678 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006323 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007088 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006538 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010913 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.016484 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008323 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012072 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007160 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007156 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008636 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | -0.006360 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007214 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.008219 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013316 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006597 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011093 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007177 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010913 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.008219 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008678 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013316 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008615 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010913 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.016484 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008323 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012072 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007160 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007156 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | -0.006360 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007214 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014458 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006538 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006597 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006323 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008636 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.006078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3601 % Double Excitation Contribution : 3.6399 % ||T1||/||T2|| : 5.1452 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 | | 0.691844 | | 7 2 | 1 1 | 17 | | 0.691844 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038887 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071654 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038887 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4377 % Double Excitation Contribution : 24.5623 % ||T1||/||T2|| : 1.7525 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 | | 0.608513 | | 7 2 | 2 1 | 18 | | 0.608511 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.159800 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.125817 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.159801 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.125816 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.196187 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.104751 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.104751 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.196187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.173710 Printed all double excitations greater than 0.099121 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= 0.119512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134484 3.659488 2 0.155469 4.230537 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= 0.155469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132820 3.614210 2 0.153872 4.187074 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= 0.153872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132892 3.616183 2 0.153942 4.188970 Converged root to diff. -0.000070 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.020658142723363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3728 % Double Excitation Contribution : 2.6272 % ||T1||/||T2|| : 6.0880 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 | | 0.693755 | | 7 2 | 1 1 | 17 | | -0.693755 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006780 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006780 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007727 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009716 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007727 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009716 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009388 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006858 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007359 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009388 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006858 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007359 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011175 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007213 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025679 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012577 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012197 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010684 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010023 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007179 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020052 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017360 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012480 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010684 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012152 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007223 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011570 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007311 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025679 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012577 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012197 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010684 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012152 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007223 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010023 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007179 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011570 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007311 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011175 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007213 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020052 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017360 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012480 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010684 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013575 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006843 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021926 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007034 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006748 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013287 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021926 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013287 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006587 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007286 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007034 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008211 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008211 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022537 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022537 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012498 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007602 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007602 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012498 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007592 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006562 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013575 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006843 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007034 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007034 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006748 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021926 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013287 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021926 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013287 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007286 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006587 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022537 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008211 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008211 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022537 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012498 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007602 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012498 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007602 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007592 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006562 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011175 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007213 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010684 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009454 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008717 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008564 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015105 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008696 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007268 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006485 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010684 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012496 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006627 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012152 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006991 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007136 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008750 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007223 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013500 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013558 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006680 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011175 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007213 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010684 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013500 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008696 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013558 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008564 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010684 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012496 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006627 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012152 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006991 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007136 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007223 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009454 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008717 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015105 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006485 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006680 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008750 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.006483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9638 % Double Excitation Contribution : 4.0362 % ||T1||/||T2|| : 4.8760 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 | | 0.689550 | | 7 2 | 1 1 | 17 | | 0.689550 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070113 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040181 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133875 3.642914 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133831 3.641737 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.040768556199097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3615 % Double Excitation Contribution : 2.6385 % ||T1||/||T2|| : 6.0746 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 | | 0.693685 | | 7 2 | 1 1 | 17 | | -0.693685 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006790 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006790 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007779 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009748 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007779 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009748 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009409 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006872 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007376 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009409 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006872 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007376 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011176 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007213 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025920 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012729 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012317 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010679 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010040 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007186 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020247 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017496 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012586 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010679 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012152 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007222 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011597 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007321 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025920 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012729 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012317 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010679 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012152 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007222 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010040 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007186 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011597 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007321 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011176 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007213 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020247 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017496 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012586 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010679 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013579 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006845 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021927 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007038 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006750 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013289 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021927 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013289 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006586 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007275 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007038 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008225 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008225 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022537 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022537 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012499 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007604 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007604 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012499 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007596 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006563 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013579 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006845 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007038 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007038 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006750 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021927 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013289 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021927 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013289 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007275 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006586 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022537 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008225 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008225 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022537 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012499 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007604 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012499 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007604 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007596 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006563 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011176 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007213 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010679 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009723 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008881 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008561 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015119 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008695 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007270 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010679 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012379 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006574 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012152 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006985 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007134 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008753 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007222 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013647 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013561 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006680 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011176 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007213 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010679 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013647 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008695 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013561 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008561 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010679 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012379 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006574 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012152 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006985 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007134 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007222 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009723 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008881 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015119 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006680 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008753 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006497 ******************************************************************************* -------------------------- 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= 0.691406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0657168531 1.7882465390 2 0.0954334048 2.5968750449 3 0.6026312105 16.3984294053 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.108883092602753 @@ 8 2 -109.079166540895017 @@ 8 3 -108.571968735231025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.1145 % / 0.5330 % ||T1||/||T2|| : 12.3875 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 | | 0.699629 | | 7 2 | 1 1 | 17 | | 0.699629 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003655 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003655 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004949 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005288 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004949 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005288 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005511 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003781 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004079 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005511 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003781 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004079 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005495 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003735 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010790 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005409 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005313 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005495 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003735 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006731 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010790 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004154 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005409 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003816 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005313 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006843 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003427 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011454 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004016 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003294 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003386 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003320 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006785 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005821 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003958 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003761 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003685 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003336 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.007117 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014145 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003536 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005307 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003956 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003696 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003526 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004439 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005399 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003463 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011435 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006240 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003838 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003898 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006843 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003427 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003386 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003336 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003320 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005821 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003958 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011454 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006785 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003685 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003761 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004016 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003294 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011435 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005307 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003696 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003956 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003463 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004439 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003526 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005399 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006240 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003838 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007117 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014145 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003536 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003898 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005656 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005698 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003721 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007159 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004302 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003707 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003366 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005750 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006379 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003927 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006252 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003670 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003700 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004484 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003637 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007335 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003949 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005656 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005698 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003721 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003816 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005750 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.007335 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004302 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003949 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.006379 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003927 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006252 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003670 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003700 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003637 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006731 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004154 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007159 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003366 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004484 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8889 % Double Excitation Contribution (+/-): 0.1306 % / 0.9805 % ||T1||/||T2|| : 9.4342 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 | | -0.699525 | | 7 2 | 1 1 | 17 | | 0.699525 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021317 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036845 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021317 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1098 % Double Excitation Contribution (+/-): 0.8279 % / 96.0623 % ||T1||/||T2|| : 0.1792 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 | | -0.069591 | | 7 2 | 2 1 | 18 | | -0.069591 | | 8 1 | 1 2 | 9 | | -0.129608 | | 8 1 | 2 2 | 10 | | 0.041160 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671179 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.035269 Printed all double excitations greater than 0.196866 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= 0.602631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072673 1.977542 2 0.102546 2.790416 3 0.608219 16.550468 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= 0.608219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072290 1.967108 2 0.102146 2.779536 3 0.607883 16.541343 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= 0.607883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072313 1.967726 2 0.102169 2.780171 3 0.607903 16.541876 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.566697165223772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.1119 % / 0.5392 % ||T1||/||T2|| : 12.3529 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 | | 0.699405 | | 7 2 | 1 1 | 17 | | 0.699405 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003697 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003697 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005125 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005401 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003241 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005125 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005401 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003241 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005583 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003831 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004131 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005583 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003831 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004131 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003292 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005543 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003752 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011339 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005793 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005601 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003292 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005543 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003752 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006413 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011339 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004035 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005793 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003709 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005601 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006863 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003434 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011453 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004043 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003299 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003407 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003326 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006792 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005831 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003965 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003770 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003650 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003340 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006663 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014181 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003549 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005389 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004006 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003717 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003533 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004213 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005398 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003468 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011431 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006243 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003844 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003909 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006863 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003434 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003407 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003340 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003326 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005831 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003965 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011453 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006792 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003650 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003770 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004043 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003299 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011431 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005389 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003717 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004006 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003468 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004213 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003533 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005398 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006243 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003844 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006663 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014181 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003549 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003909 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005661 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005705 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003725 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007169 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004284 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003714 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003360 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005986 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003770 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006256 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003651 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003692 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004495 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003638 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006674 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003962 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005661 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005705 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003725 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003709 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006674 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004284 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003962 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005986 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003770 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006256 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003651 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003692 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003638 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006413 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004035 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007169 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003360 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004495 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.003228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.1281 % / 0.9857 % ||T1||/||T2|| : 9.4224 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 | | -0.699322 | | 7 2 | 1 1 | 17 | | 0.699322 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021135 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036604 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021135 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2707 % Double Excitation Contribution (+/-): 0.8242 % / 95.9051 % ||T1||/||T2|| : 0.1839 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 | | -0.073118 | | 7 2 | 2 1 | 18 | | -0.073118 | | 8 1 | 1 2 | 9 | | -0.131448 | | 8 1 | 2 2 | 10 | | 0.041373 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.670188 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.670188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.036170 Printed all double excitations greater than 0.196702 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= 0.102169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094841 2.580762 2 0.125969 3.427792 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= 0.125969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094151 2.561971 2 0.125219 3.407375 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= 0.125219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094172 2.562555 2 0.125242 3.407998 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.049358308636997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3329 % Double Excitation Contribution (+/-): 0.1040 % / 0.5631 % ||T1||/||T2|| : 12.2026 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 | | 0.698562 | | 7 2 | 1 1 | 17 | | 0.698562 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003875 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003875 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005729 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005779 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003601 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005729 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005779 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003601 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005845 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004014 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004313 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005845 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004014 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004313 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005122 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004631 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003479 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005654 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003790 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012962 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006951 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006477 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005122 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004631 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003479 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005654 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003790 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005338 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012962 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003654 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006951 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003297 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006477 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006912 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003455 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011393 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004101 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003275 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003341 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006802 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005846 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003988 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003790 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003514 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003332 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005090 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014174 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003564 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005659 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004142 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003799 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003547 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003407 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005375 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003475 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011359 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006239 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003857 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003936 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006912 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003455 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003332 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003341 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005846 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003988 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011393 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006802 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003514 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003790 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004101 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003275 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011359 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005659 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003799 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004142 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003475 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003407 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003547 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005375 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006239 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003857 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005090 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014174 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003564 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003936 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005655 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005702 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003733 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004104 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003411 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007112 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004196 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003693 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003316 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005700 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004631 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006242 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003565 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003642 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004518 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003634 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004556 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003563 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003947 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005655 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005702 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003733 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003297 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005700 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004556 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003563 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004196 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003947 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004631 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006242 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003565 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003642 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003634 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005338 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004104 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003654 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003411 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007112 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003316 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004518 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8807 % Double Excitation Contribution (+/-): 0.1206 % / 0.9988 % ||T1||/||T2|| : 9.3988 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 | | -0.698576 | | 7 2 | 1 1 | 17 | | 0.698576 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035389 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021160 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.094172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095069 2.586955 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095044 2.586286 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.079555677260402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1037 % / 0.5640 % ||T1||/||T2|| : 12.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.698525 | | 7 2 | 1 1 | 17 | | 0.698525 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003881 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003881 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005752 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005795 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003615 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005752 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005795 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003615 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005854 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004022 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004320 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005854 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004022 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004320 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005194 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004683 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003517 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005654 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003790 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013016 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006994 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006511 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005194 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004683 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003517 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005654 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003790 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005297 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013016 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003637 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006994 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003277 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006511 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006912 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003456 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011388 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004101 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003272 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003474 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003341 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006802 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005845 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003988 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003790 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003509 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003331 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005027 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014164 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003562 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005668 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004144 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003801 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003548 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003375 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005373 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003475 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011353 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006238 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003857 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003937 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006912 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003456 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003474 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003331 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003341 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005845 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003988 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011388 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006802 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003509 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003790 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004101 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003272 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011353 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005668 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003801 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004144 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003475 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003375 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003548 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005373 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006238 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003857 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005027 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014164 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003562 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003937 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005654 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005701 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003733 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004185 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003464 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007105 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004191 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003689 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003313 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005699 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004580 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006241 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003560 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003638 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004518 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003634 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004471 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003617 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003944 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005654 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005701 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003733 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003277 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005699 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004471 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003617 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004191 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003944 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004580 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006241 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003560 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003638 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003634 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005297 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004185 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003637 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003464 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007105 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003313 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004518 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5984170733 Total MP2 energy: -109.2396947062 Total CC2 energy: -109.2939789649 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5404218 | 14.70563 | 118608.879 | 91.50 | | ^1Ag | 2 | 0.5977394 | 16.26532 | 131188.640 | 82.62 | | ^1Ag | 3 | 0.6266498 | 17.05201 | 137533.726 | 75.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5191614 | 14.12710 | 113942.747 | 96.65 | | ^3Ag | 2 | 0.5569096 | 15.15428 | 122227.533 | 95.43 | | ^3Ag | 3 | 0.6230714 | 16.95463 | 136748.354 | 95.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4486518 | 12.20844 | 98467.694 | 76.97 | | ^1B3u | 2 | 0.5742647 | 15.62654 | 126036.524 | 94.88 | | ^1B3u | 3 | 0.6289810 | 17.11544 | 138045.381 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3951387 | 10.75227 | 86722.921 | 94.75 | | ^3B3u | 2 | 0.5575262 | 15.17106 | 122362.848 | 98.39 | | ^3B3u | 3 | 0.6175186 | 16.80354 | 135529.676 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4486518 | 12.20844 | 98467.694 | 76.97 | | ^1B2u | 2 | 0.5742647 | 15.62654 | 126036.524 | 94.88 | | ^1B2u | 3 | 0.6289810 | 17.11544 | 138045.381 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3951387 | 10.75227 | 86722.921 | 94.75 | | ^3B2u | 2 | 0.5575262 | 15.17106 | 122362.848 | 98.39 | | ^3B2u | 3 | 0.6175186 | 16.80354 | 135529.676 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6291552 | 17.12018 | 138083.599 | 77.65 | | ^1B1g | 2 | 0.6369512 | 17.33232 | 139794.623 | 79.22 | | ^1B1g | 3 | 0.8491549 | 23.10668 | 186367.963 | 17.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6309347 | 17.16861 | 138474.160 | 94.31 | | ^3B1g | 2 | 0.6362887 | 17.31430 | 139649.237 | 93.18 | | ^3B1g | 3 | 0.8475813 | 23.06386 | 186022.599 | 42.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2785248 | 7.57904 | 61129.123 | 96.65 | | ^1B1u | 2 | 0.3449261 | 9.38592 | 75702.528 | 95.59 | | ^1B1u | 3 | 0.4829301 | 13.14120 | 105990.897 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1585009 | 4.31303 | 34786.921 | 99.25 | | ^3B1u | 2 | 0.2059067 | 5.60301 | 45191.293 | 99.20 | | ^3B1u | 3 | 0.3473083 | 9.45074 | 76225.367 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2403980 | 6.54156 | 52761.271 | 93.47 | | ^1B2g | 2 | 0.4256313 | 11.58202 | 93415.266 | 97.00 | | ^1B2g | 3 | 0.6437367 | 17.51697 | 141283.866 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2065432 | 5.62033 | 45330.982 | 98.19 | | ^3B2g | 2 | 0.3829805 | 10.42143 | 84054.501 | 99.15 | | ^3B2g | 3 | 0.6375559 | 17.34878 | 139927.354 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2403980 | 6.54156 | 52761.271 | 93.47 | | ^1B3g | 2 | 0.4256313 | 11.58202 | 93415.266 | 97.00 | | ^1B3g | 3 | 0.6437367 | 17.51697 | 141283.866 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2065432 | 5.62033 | 45330.982 | 98.19 | | ^3B3g | 2 | 0.3829805 | 10.42143 | 84054.501 | 99.15 | | ^3B3g | 3 | 0.6375559 | 17.34878 | 139927.354 | 97.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2481423 | 6.75230 | 54460.941 | 97.21 | | ^1Au | 2 | 0.2785249 | 7.57905 | 61129.154 | 96.65 | | ^1Au | 3 | 0.7495801 | 20.39711 | 164513.808 | 92.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2059050 | 5.60296 | 45190.928 | 99.20 | | ^3Au | 2 | 0.2451444 | 6.67072 | 53802.978 | 98.96 | | ^3Au | 3 | 0.7470297 | 20.32771 | 163954.061 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7535571426 2 ^1Ag -108.6962395323 3 ^1Ag -108.6673291928 1 ^3Ag -108.7748176060 2 ^3Ag -108.7370693437 3 ^3Ag -108.6709076140 1 ^1B3u -108.8453271371 2 ^1B3u -108.7197143007 3 ^1B3u -108.6649979254 1 ^3B3u -108.8988402580 2 ^3B3u -108.7364528000 3 ^3B3u -108.6764603183 1 ^1B2u -108.8453271371 2 ^1B2u -108.7197143007 3 ^1B2u -108.6649979254 1 ^3B2u -108.8988402580 2 ^3B2u -108.7364528000 3 ^3B2u -108.6764603183 1 ^1B1g -108.6648237883 2 ^1B1g -108.6570277916 3 ^1B1g -108.4448240378 1 ^3B1g -108.6630442602 2 ^3B1g -108.6576902163 3 ^3B1g -108.4463976335 1 ^1B1u -109.0154541845 2 ^1B1u -108.9490528628 3 ^1B1u -108.8110489001 1 ^3B1u -109.1354780901 2 ^3B1u -109.0880722821 3 ^3B1u -108.9466706352 1 ^1B2g -109.0535809254 2 ^1B2g -108.8683476908 3 ^1B2g -108.6502423013 1 ^3B2g -109.0874358127 2 ^3B2g -108.9109984731 3 ^3B2g -108.6564230215 1 ^1B3g -109.0535809254 2 ^1B3g -108.8683476908 3 ^1B3g -108.6502423013 1 ^3B3g -109.0874358127 2 ^3B3g -108.9109984731 3 ^3B3g -108.6564230215 1 ^1Au -109.0458366568 2 ^1Au -109.0154540413 3 ^1Au -108.5443988941 1 ^3Au -109.0880739468 2 ^3Au -109.0488345558 3 ^3Au -108.5469492905 Total SCF energy: -108.5984170733 Total RSTAR energy: -109.2939789649 Total CCSD energy: -109.1138623454 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2608884 | 7.09913 | 57258.384 | 1.22 | | ^1Ag | 2 | 0.4210243 | 11.45665 | 92404.141 | 1.91 | | ^1Ag | 3 | 0.4909786 | 13.36021 | 107757.353 | 4.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4489827 | 12.21744 | 98540.308 | 11.51 | | ^3Ag | 2 | 0.4676022 | 12.72410 | 102626.811 | 13.36 | | ^3Ag | 3 | 0.5216454 | 14.19469 | 114487.939 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3577233 | 9.73415 | 78511.183 | 21.92 | | ^1B3u | 2 | 0.4548447 | 12.37695 | 99826.869 | 13.62 | | ^1B3u | 3 | 0.4841685 | 13.17490 | 106262.708 | 48.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3302084 | 8.98543 | 72472.358 | 2.85 | | ^3B3u | 2 | 0.3629276 | 9.87576 | 79653.398 | 78.85 | | ^3B3u | 3 | 0.4084069 | 11.11332 | 89634.963 | 68.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3577233 | 9.73415 | 78511.183 | 21.92 | | ^1B2u | 2 | 0.4548447 | 12.37695 | 99826.869 | 13.62 | | ^1B2u | 3 | 0.4841685 | 13.17490 | 106262.708 | 48.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3302084 | 8.98543 | 72472.358 | 2.85 | | ^3B2u | 2 | 0.3629276 | 9.87576 | 79653.398 | 78.85 | | ^3B2u | 3 | 0.4084069 | 11.11332 | 89634.963 | 68.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3908443 | 10.63541 | 85780.405 | 5.37 | | ^1B1g | 2 | 0.4006187 | 10.90139 | 87925.635 | 0.01 | | ^1B1g | 3 | 0.4333451 | 11.79192 | 95108.265 | 5.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2602685 | 7.08227 | 57122.329 | 0.27 | | ^3B1g | 2 | 0.3203730 | 8.71779 | 70313.751 | 1.03 | | ^3B1g | 3 | 0.4152126 | 11.29851 | 91128.642 | 12.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1819734 | 4.95175 | 39938.548 | 94.76 | | ^1B1u | 2 | 0.2847522 | 7.74850 | 62495.886 | 95.11 | | ^1B1u | 3 | 0.5346317 | 14.54807 | 117338.095 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0305653 | 0.83173 | 6708.316 | 99.42 | | ^3B1u | 2 | 0.1027031 | 2.79469 | 22540.733 | 99.28 | | ^3B1u | 3 | 0.2844154 | 7.73934 | 62421.970 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1830658 | 4.98147 | 40178.292 | 94.57 | | ^1B2g | 2 | 0.3336639 | 9.07946 | 73230.755 | 95.88 | | ^1B2g | 3 | 0.5722971 | 15.57300 | 125604.695 | 57.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1392276 | 3.78857 | 30556.918 | 98.81 | | ^3B2g | 2 | 0.2869815 | 7.80916 | 62985.164 | 99.05 | | ^3B2g | 3 | 0.5839546 | 15.89021 | 128163.212 | 87.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1830658 | 4.98147 | 40178.292 | 94.57 | | ^1B3g | 2 | 0.3336639 | 9.07946 | 73230.755 | 95.88 | | ^1B3g | 3 | 0.5722971 | 15.57300 | 125604.695 | 57.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1392276 | 3.78857 | 30556.918 | 98.81 | | ^3B3g | 2 | 0.2869815 | 7.80916 | 62985.164 | 99.05 | | ^3B3g | 3 | 0.5839546 | 15.89021 | 128163.212 | 87.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1587740 | 4.32046 | 34846.866 | 96.40 | | ^1Au | 2 | 0.1819737 | 4.95176 | 39938.618 | 94.76 | | ^1Au | 3 | 0.6890218 | 18.74924 | 151222.803 | 83.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1027029 | 2.79469 | 22540.679 | 99.28 | | ^3Au | 2 | 0.1424915 | 3.87739 | 31273.275 | 98.84 | | ^3Au | 3 | 0.6914059 | 18.81411 | 151746.047 | 95.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8529739482 2 ^1Ag -108.6928380946 3 ^1Ag -108.6228837160 1 ^3Ag -108.6648796642 2 ^3Ag -108.6462601843 3 ^3Ag -108.5922169095 1 ^1B3u -108.7561390723 2 ^1B3u -108.6590176588 3 ^1B3u -108.6296938204 1 ^3B3u -108.7836539813 2 ^3B3u -108.7509347544 3 ^3B3u -108.7054554009 1 ^1B2u -108.7561390723 2 ^1B2u -108.6590176588 3 ^1B2u -108.6296938204 1 ^3B2u -108.7836539813 2 ^3B2u -108.7509347544 3 ^3B2u -108.7054554009 1 ^1B1g -108.7230180600 2 ^1B1g -108.7132436727 3 ^1B1g -108.6805172029 1 ^3B1g -108.8535938624 2 ^3B1g -108.7934893186 3 ^3B1g -108.6986496962 1 ^1B1u -108.9318889311 2 ^1B1u -108.8291101327 3 ^1B1u -108.5792306427 1 ^3B1u -109.0832970089 2 ^3B1u -109.0111592081 3 ^3B1u -108.8294469215 1 ^1B2g -108.9307965756 2 ^1B2g -108.7801984696 3 ^1B2g -108.5415652396 1 ^3B2g -108.9746347798 2 ^3B2g -108.8268808174 3 ^3B2g -108.5299077776 1 ^1B3g -108.9307965756 2 ^1B3g -108.7801984696 3 ^1B3g -108.5415652396 1 ^3B3g -108.9746347798 2 ^3B3g -108.8268808174 3 ^3B3g -108.5299077776 1 ^1Au -108.9550883414 2 ^1Au -108.9318886120 3 ^1Au -108.4248405509 1 ^3Au -109.0111594522 2 ^3Au -108.9713708194 3 ^3Au -108.4224564764 Total SCF energy: -108.5984170733 Total RSTAR energy: -109.1138623454 Total CC3 energy: -109.1745999457 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1961509 | 5.33754 | 43050.153 | 0.90 | | ^1Ag | 2 | 0.3442601 | 9.36779 | 75556.361 | 0.71 | | ^1Ag | 3 | 0.4028839 | 10.96303 | 88422.797 | 0.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3628226 | 9.87290 | 79630.350 | 4.64 | | ^3Ag | 2 | 0.3781045 | 10.28875 | 82984.337 | 4.53 | | ^3Ag | 3 | 0.4938188 | 13.43749 | 108380.692 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2777150 | 7.55701 | 60951.391 | 8.52 | | ^1B3u | 2 | 0.3698676 | 10.06461 | 81176.560 | 1.59 | | ^1B3u | 3 | 0.4322624 | 11.76246 | 94870.629 | 16.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2450408 | 6.66790 | 53780.230 | 2.44 | | ^3B3u | 2 | 0.2865347 | 7.79701 | 62887.105 | 18.88 | | ^3B3u | 3 | 0.3460778 | 9.41726 | 75955.304 | 5.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2777150 | 7.55701 | 60951.391 | 8.52 | | ^1B2u | 2 | 0.3698676 | 10.06461 | 81176.560 | 1.59 | | ^1B2u | 3 | 0.4322624 | 11.76246 | 94870.629 | 16.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2450408 | 6.66790 | 53780.230 | 2.44 | | ^3B2u | 2 | 0.2865347 | 7.79701 | 62887.105 | 18.88 | | ^3B2u | 3 | 0.3460778 | 9.41726 | 75955.304 | 5.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2652297 | 7.21727 | 58211.197 | 0.03 | | ^1B1g | 2 | 0.3198069 | 8.70239 | 70189.506 | 0.88 | | ^1B1g | 3 | 0.3296991 | 8.97157 | 72360.586 | 1.47 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1993837 | 5.42551 | 43759.671 | 0.26 | | ^3B1g | 2 | 0.2503874 | 6.81339 | 54953.671 | 0.79 | | ^3B1g | 3 | 0.3459722 | 9.41438 | 75932.125 | 3.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1539438 | 4.18902 | 33786.761 | 95.96 | | ^1B1u | 2 | 0.2029565 | 5.52273 | 44543.804 | 96.32 | | ^1B1u | 3 | 0.4276401 | 11.63668 | 93856.151 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0406746 | 1.10681 | 8927.044 | 99.34 | | ^3B1u | 2 | 0.0950469 | 2.58636 | 20860.385 | 99.33 | | ^3B1u | 3 | 0.2750697 | 7.48503 | 60370.830 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1680613 | 4.57318 | 36885.199 | 94.72 | | ^1B2g | 2 | 0.3084998 | 8.39471 | 67707.886 | 95.87 | | ^1B2g | 3 | 0.5090660 | 13.85239 | 111727.065 | 36.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1299783 | 3.53689 | 28526.931 | 98.79 | | ^3B2g | 2 | 0.2706534 | 7.36485 | 59401.555 | 99.02 | | ^3B2g | 3 | 0.5147809 | 14.00790 | 112981.337 | 22.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1680613 | 4.57318 | 36885.199 | 94.72 | | ^1B3g | 2 | 0.3084998 | 8.39471 | 67707.886 | 95.87 | | ^1B3g | 3 | 0.5090660 | 13.85239 | 111727.065 | 36.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1299783 | 3.53689 | 28526.931 | 98.79 | | ^3B3g | 2 | 0.2706534 | 7.36485 | 59401.555 | 99.02 | | ^3B3g | 3 | 0.5147809 | 14.00790 | 112981.337 | 22.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1338314 | 3.64174 | 29372.595 | 97.36 | | ^1Au | 2 | 0.1539418 | 4.18897 | 33786.320 | 95.96 | | ^1Au | 3 | 0.6421308 | 17.47327 | 140931.412 | 75.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0950443 | 2.58629 | 20859.806 | 99.33 | | ^3Au | 2 | 0.1252416 | 3.40800 | 27487.362 | 98.88 | | ^3Au | 3 | 0.6079028 | 16.54188 | 133419.237 | 3.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9784490132 2 ^1Ag -108.8303398329 3 ^1Ag -108.7717160358 1 ^3Ag -108.8117773727 2 ^3Ag -108.7964954804 3 ^3Ag -108.6807811751 1 ^1B3u -108.8968849728 2 ^1B3u -108.8047323183 3 ^1B3u -108.7423375521 1 ^3B3u -108.9295591840 2 ^3B3u -108.8880652078 3 ^3B3u -108.8285221139 1 ^1B2u -108.8968849728 2 ^1B2u -108.8047323183 3 ^1B2u -108.7423375521 1 ^3B2u -108.9295591840 2 ^3B2u -108.8880652078 3 ^3B2u -108.8285221139 1 ^1B1g -108.9093702153 2 ^1B1g -108.8547930236 3 ^1B1g -108.8449008539 1 ^3B1g -108.9752162139 2 ^3B1g -108.9242125953 3 ^3B1g -108.8286277238 1 ^1B1u -109.0206561346 2 ^1B1u -108.9716434410 3 ^1B1u -108.7469598533 1 ^3B1u -109.1339253394 2 ^3B1u -109.0795530392 3 ^3B1u -108.8995302031 1 ^1B2g -109.0065386121 2 ^1B2g -108.8661001149 3 ^1B2g -108.6655339778 1 ^3B2g -109.0446216813 2 ^3B2g -108.9039465423 3 ^3B2g -108.6598190915 1 ^1B3g -109.0065386121 2 ^1B3g -108.8661001149 3 ^1B3g -108.6655339778 1 ^3B3g -109.0446216813 2 ^3B3g -108.9039465423 3 ^3B3g -108.6598190915 1 ^1Au -109.0407685562 2 ^1Au -109.0206581427 3 ^1Au -108.5324691805 1 ^3Au -109.0795556773 2 ^3Au -109.0493583086 3 ^3Au -108.5666971652 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 76729.225 19288.434 Date and time (Linux) : Fri Jan 24 01:27:53 2020 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 hours 18 minutes 53 seconds Total wall time used in DALTON: 5 hours 21 minutes 30 seconds Date and time (Linux) : Fri Jan 24 01:27:53 2020 Host name : nazare090.cluster