************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 13:56:10 2020 Host name : nazare121 * 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 3.300 ******************************************************************* *********** 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 1.65000000 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 1.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.351261 0.000000 1.000000 0.000000 IC 21.351261 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23669.75 MHz ( 0.789538 cm-1) @ Nuclear repulsion energy : 14.848484848485 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.47 seconds Total CPU time used in HERMIT: 3.84 seconds Total wall time used in HERMIT: 1.01 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 -15.668557 -1.133329 -0.547862 Huckel EHT eigenvalues for symmetry : 2 -0.565228 Huckel EHT eigenvalues for symmetry : 3 -0.565228 Huckel EHT eigenvalues for symmetry : 5 -15.669023 -0.884618 -0.374211 Huckel EHT eigenvalues for symmetry : 6 -0.452172 Huckel EHT eigenvalues for symmetry : 7 -0.452172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:56:11 2020 Host name : nazare121 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 -108.427252259 1.47D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009992 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.517488400 2.55D-01 -9.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012141 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.521181662 6.32D-02 -3.69D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011591 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.521607077 1.18D-02 -4.25D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011190 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.521625559 2.06D-03 -1.85D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011177 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.521626043 5.13D-04 -4.84D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011151 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.521626064 7.80D-05 -2.14D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.521626065 9.40D-06 -7.89D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.521626065 1.03D-06 -1.17D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 10 -108.521626065 2.92D-07 -1.28D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.521626064995 2.92D-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 -15.81793965 -1.15558754 -0.53724467 0.26337110 0.42331017 0.79386370 1.14753249 1.20829907 1.49284919 2.43870835 2.48366305 2.92532282 2.98461517 3.21013537 3.83760838 6.49204359 6.90067507 7.06327025 7.10794086 8.64387470 8.67703479 8.87993866 9.15216502 2 B3u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678 2.58806660 3.10770083 3.15758851 6.77121861 7.06230283 8.58562743 8.70249432 8.77075238 9.16482513 10.80583059 25.84629854 3 B2u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678 2.58806660 3.10770083 3.15758851 6.77121861 7.06230283 8.58562743 8.70249432 8.77075238 9.16482513 10.80583059 25.84629854 4 B1g 0.79386370 2.43870835 2.92532282 6.90067507 7.10794086 8.67703479 8.87993866 10.56796583 5 B1u -15.81748187 -0.94311594 0.11513847 0.34662357 0.55351509 1.00182563 1.22507069 1.38673675 2.23047557 2.92943691 3.03887016 3.11392172 3.12694361 3.89802973 4.77421320 6.72919188 7.11720205 7.40338983 7.87342833 8.69807084 8.94624585 9.17648027 6 B2g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778 3.14266577 3.21642597 3.72794705 7.17498259 7.74321440 8.61580812 8.76654089 9.43294969 9.64780982 12.36909007 25.98059187 7 B3g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778 3.14266577 3.21642597 3.72794705 7.17498259 7.74321440 8.61580812 8.76654089 9.43294969 9.64780982 12.36909007 25.98059187 8 Au 1.00182563 2.92943691 3.11392172 7.11720205 7.40338983 8.94624585 9.17648027 10.96279890 E(LUMO) : -0.05663931 au (symmetry 7) - E(HOMO) : -0.44541482 au (symmetry 2) ------------------------------------------ gap : 0.38877551 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.668 0.348 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.521626064995 @ Nuclear repulsion: 14.848484848485 @ Electronic energy: -123.370110913480 @ Final gradient norm: 0.000000291626 Date and time (Linux) : Fri Jan 24 13:56:11 2020 Host name : nazare121 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0054 0.0036 0.0914 -0.0220 -0.0000 -0.2417 2 N :s 0.0044 0.6603 0.1760 0.0852 -0.0673 -0.0000 -1.4368 3 N :s 0.0016 0.0058 -0.0002 -0.7835 0.1655 0.0000 2.0538 4 N :s -0.0060 -0.0024 -0.0005 -0.2601 0.1109 0.0000 -1.7019 5 N :s -0.0026 -0.0459 0.0851 3.2435 -0.4066 0.0000 -3.8538 6 N :pz -0.0084 -0.0889 0.6544 -0.0866 -0.2360 -0.0000 -0.0808 7 N :pz 0.0046 0.0007 -0.0086 0.1222 0.9093 0.0000 -0.0008 8 N :pz 0.0052 -0.0024 -0.0019 -0.5549 -3.9345 -0.0000 0.0716 9 N :pz 0.0020 0.0102 -0.0097 0.2350 1.4908 -0.0000 0.1984 10 N :dxx -0.0007 0.0017 0.0007 -0.0291 0.0025 0.0818 0.0787 11 N :dyy -0.0007 0.0017 0.0007 -0.0291 0.0025 -0.0818 0.0787 12 N :dzz -0.0008 0.0026 -0.0018 -0.0333 0.0210 0.0000 0.0605 13 N :dxx 0.0020 -0.0054 0.0011 -0.0592 0.0267 -0.3682 0.1285 14 N :dyy 0.0020 -0.0054 0.0011 -0.0592 0.0267 0.3682 0.1285 15 N :dzz 0.0028 -0.0002 -0.0056 -0.0435 -0.0479 -0.0000 0.1815 16 N :dxx 0.0005 -0.0012 -0.0022 -0.5773 0.1266 0.3703 1.3518 17 N :dyy 0.0005 -0.0012 -0.0022 -0.5773 0.1266 -0.3703 1.3518 18 N :dzz 0.0004 0.0073 -0.0179 -0.5871 0.1518 0.0000 1.1261 19 N :fxxz -0.0002 -0.0000 0.0001 0.0034 0.0260 0.0001 -0.0007 20 N :fyyz -0.0002 -0.0000 0.0001 0.0034 0.0260 -0.0001 -0.0007 21 N :fzzz -0.0002 -0.0002 0.0002 0.0034 0.0241 -0.0000 0.0007 22 N :fxxz -0.0002 0.0009 -0.0012 0.0569 0.4240 -0.0053 -0.0027 23 N :fyyz -0.0002 0.0009 -0.0012 0.0569 0.4240 0.0053 -0.0027 24 N :fzzz -0.0003 -0.0011 0.0011 0.0597 0.4215 0.0000 -0.0070 25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 0.0346 0.0248 26 N :g500 -0.0004 0.0010 0.0001 -0.0169 0.0005 0.0000 0.0496 27 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 0.0344 0.0412 28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 -0.0346 0.0248 29 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 -0.0344 0.0412 30 N :g500 -0.0003 0.0006 -0.0004 -0.0103 0.0097 0.0000 0.0196 Orbital 8 9 10 11 12 13 1 N :s 0.0286 0.0404 0.0000 0.0862 0.0000 0.4114 2 N :s 0.2937 0.2716 0.0000 0.0237 0.0000 0.9885 3 N :s -0.2685 -0.3368 0.0000 -1.2840 -0.0000 -4.9893 4 N :s 0.8680 0.6257 -0.0000 2.3202 -0.0000 7.6883 5 N :s -0.1913 0.1241 -0.0000 0.4144 -0.0000 2.9661 6 N :pz 0.0868 -0.8082 -0.0000 0.5012 0.0000 -0.2435 7 N :pz 1.0910 -2.3944 0.0000 -0.4280 -0.0000 0.3505 8 N :pz -4.7249 9.5690 -0.0000 1.5775 -0.0000 -1.6199 9 N :pz 1.0447 -0.8429 0.0000 -0.1180 0.0000 0.1388 10 N :dxx 0.0270 0.0080 -0.0093 0.0145 -0.1828 -0.1731 11 N :dyy 0.0270 0.0080 0.0093 0.0145 0.1828 -0.1731 12 N :dzz -0.0695 -0.0617 0.0000 -0.1406 -0.0000 -0.1444 13 N :dxx -0.1526 -0.1230 0.0422 -0.4700 1.2817 -0.2716 14 N :dyy -0.1526 -0.1230 -0.0422 -0.4700 -1.2817 -0.2716 15 N :dzz 0.2099 0.2369 -0.0000 0.6546 0.0000 -0.5281 16 N :dxx 0.1937 -0.0877 -0.0491 -0.1187 -0.2924 -1.4130 17 N :dyy 0.1937 -0.0877 0.0491 -0.1187 0.2924 -1.4130 18 N :dzz -0.5629 -0.2785 0.0000 -0.5659 -0.0000 -1.3300 19 N :fxxz 0.0273 -0.0619 0.0377 -0.0238 0.0005 0.0181 20 N :fyyz 0.0273 -0.0619 -0.0377 -0.0238 -0.0005 0.0181 21 N :fzzz 0.0292 -0.0571 -0.0000 -0.0141 0.0000 0.0112 22 N :fxxz 0.5138 -1.0770 -0.3473 -0.1660 -0.0099 0.1907 23 N :fyyz 0.5138 -1.0770 0.3473 -0.1660 0.0099 0.1907 24 N :fzzz 0.4894 -1.1109 0.0000 -0.3631 0.0000 0.2884 25 N :g500 0.0096 0.0047 -0.0044 0.0107 -0.0880 -0.0568 26 N :g500 0.0192 0.0093 -0.0000 0.0213 -0.0000 -0.1137 27 N :g500 -0.0155 -0.0161 0.0006 -0.0415 -0.0863 -0.0986 28 N :g500 0.0096 0.0047 0.0044 0.0107 0.0880 -0.0568 29 N :g500 -0.0155 -0.0161 -0.0006 -0.0415 0.0863 -0.0986 30 N :g500 -0.0229 -0.0290 0.0000 -0.0595 -0.0000 -0.0472 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367 2 N :px 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754 3 N :px -0.0636 3.5770 -0.1102 9.5249 1.7258 0.0000 -6.8768 4 N :px 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196 5 N :dxz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 -0.0000 -0.2287 6 N :dxz -0.0022 0.0722 0.5925 -0.0667 1.2430 0.0000 1.6745 7 N :dxz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254 8 N :fxxx 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580 9 N :fxyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580 10 N :fxzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534 11 N :fxxx 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536 12 N :fxyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536 13 N :fxzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710 14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133 15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133 16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079 Orbital 8 9 10 11 1 N :px 0.4819 0.2275 0.0000 -4.1960 2 N :px -1.3904 -0.2216 0.0000 0.6084 3 N :px 6.1853 0.5185 -0.0000 5.3767 4 N :px -0.5470 -0.0969 -0.0000 0.8438 5 N :dxz -0.2199 0.3109 0.0000 0.0634 6 N :dxz 1.5720 -1.1584 -0.0000 -0.2838 7 N :dxz -0.3528 0.0664 0.0000 0.0241 8 N :fxxx -0.0510 -0.0125 -0.0024 0.1358 9 N :fxyy -0.0510 -0.0125 0.0073 0.1358 10 N :fxzz -0.0675 0.0019 -0.0000 0.1294 11 N :fxxx -0.9525 -0.0714 -0.0020 -0.5263 12 N :fxyy -0.9525 -0.0714 0.0059 -0.5263 13 N :fxzz -0.7231 -0.1292 0.0000 -0.5145 14 N :g500 -0.1093 0.2811 -0.1439 0.0403 15 N :g500 -0.1093 0.2811 0.4316 0.0403 16 N :g500 -0.0968 -0.0824 0.0000 0.0168 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367 2 N :py 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754 3 N :py -0.0636 3.5770 -0.1102 9.5249 1.7258 -0.0000 -6.8768 4 N :py 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196 5 N :dyz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 0.0000 -0.2287 6 N :dyz -0.0022 0.0722 0.5925 -0.0667 1.2430 -0.0000 1.6745 7 N :dyz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254 8 N :fxxy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580 9 N :fyyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580 10 N :fyzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534 11 N :fxxy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536 12 N :fyyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536 13 N :fyzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710 14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133 15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133 16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079 Orbital 8 9 10 11 1 N :py 0.4819 0.2275 -0.0000 -4.1960 2 N :py -1.3904 -0.2216 -0.0000 0.6084 3 N :py 6.1853 0.5185 0.0000 5.3767 4 N :py -0.5470 -0.0969 0.0000 0.8438 5 N :dyz -0.2199 0.3109 0.0000 0.0634 6 N :dyz 1.5720 -1.1584 -0.0000 -0.2838 7 N :dyz -0.3528 0.0664 0.0000 0.0241 8 N :fxxy -0.0510 -0.0125 0.0073 0.1358 9 N :fyyy -0.0510 -0.0125 -0.0024 0.1358 10 N :fyzz -0.0675 0.0019 -0.0000 0.1294 11 N :fxxy -0.9525 -0.0714 0.0059 -0.5263 12 N :fyyy -0.9525 -0.0714 -0.0020 -0.5263 13 N :fyzz -0.7231 -0.1292 -0.0000 -0.5145 14 N :g500 -0.1093 0.2811 0.4316 0.0403 15 N :g500 -0.1093 0.2811 -0.1439 0.0403 16 N :g500 -0.0968 -0.0824 0.0000 0.0168 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1635 0.0187 -0.3655 -0.1564 0.0000 -0.0176 2.4167 2 N :dxy -0.7365 -0.0845 2.5634 0.7041 -0.0000 0.0216 -8.7967 3 N :dxy 0.7407 0.0981 -0.5847 -0.0608 0.0000 -0.0320 0.7046 4 N :fxyz 0.0003 -0.0753 0.0010 0.0344 -0.0000 0.8210 0.0131 5 N :fxyz -0.0106 0.6947 -0.0199 0.0375 0.0000 -0.3390 0.0031 6 N :g500 0.0693 0.0089 -0.1761 -0.1501 0.2041 0.0057 0.8774 7 N :g500 0.0693 0.0089 -0.1761 -0.1501 -0.2041 0.0057 0.8774 8 N :g500 0.0689 -0.0013 -0.1725 0.3800 0.0000 -0.0332 0.9041 Orbital 8 1 N :dxy -2.3947 2 N :dxy 14.3186 3 N :dxy -0.7788 6 N :g500 -1.5804 7 N :g500 -1.5804 8 N :g500 -1.6040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0027 0.0086 0.0669 0.0718 0.0000 0.1808 2 N :s 0.0039 0.7175 -0.2654 0.1706 0.0997 0.0000 1.0657 3 N :s 0.0016 0.0161 -0.0774 -0.5590 -0.8552 0.0000 -1.5941 4 N :s -0.0054 0.0049 0.0381 -0.1878 -1.5668 -0.0000 1.1830 5 N :s -0.0027 -0.0291 -0.3606 1.9960 9.4206 0.0000 2.6944 6 N :pz -0.0081 0.1519 0.6676 -0.4459 0.1961 0.0000 0.5763 7 N :pz 0.0052 -0.0034 0.1027 0.3346 -0.5285 -0.0000 0.6395 8 N :pz 0.0028 -0.0067 -0.4870 -1.5511 2.3680 0.0000 -2.7699 9 N :pz 0.0020 -0.0124 0.6967 1.1249 -3.7155 -0.0000 0.7277 10 N :dxx -0.0006 0.0023 -0.0034 -0.0175 -0.0334 0.0801 -0.0427 11 N :dyy -0.0006 0.0023 -0.0034 -0.0175 -0.0334 -0.0801 -0.0427 12 N :dzz -0.0008 0.0019 -0.0047 -0.0293 -0.0141 0.0000 -0.0741 13 N :dxx 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 -0.3554 -0.1706 14 N :dyy 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 0.3554 -0.1706 15 N :dzz 0.0028 -0.0057 0.0147 0.0009 -0.1505 0.0000 -0.0138 16 N :dxx 0.0005 0.0042 -0.0350 -0.3839 -0.9428 0.4349 -0.9099 17 N :dyy 0.0005 0.0042 -0.0350 -0.3839 -0.9428 -0.4349 -0.9099 18 N :dzz 0.0008 0.0011 -0.0620 -0.5918 -0.6612 -0.0000 -1.5434 19 N :fxxz -0.0002 0.0000 0.0040 0.0126 -0.0154 -0.0011 0.0249 20 N :fyyz -0.0002 0.0000 0.0040 0.0126 -0.0154 0.0011 0.0249 21 N :fzzz -0.0002 0.0001 0.0024 0.0090 -0.0105 -0.0000 0.0158 22 N :fxxz 0.0000 0.0001 0.0524 0.1606 -0.2327 0.0086 0.3183 23 N :fyyz 0.0000 0.0001 0.0524 0.1606 -0.2327 -0.0086 0.3183 24 N :fzzz -0.0001 0.0004 0.0568 0.1871 -0.2712 -0.0000 0.3761 25 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 0.0329 -0.0130 26 N :g500 -0.0003 0.0010 -0.0011 -0.0095 -0.0227 0.0000 -0.0260 27 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 0.0329 -0.0336 28 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 -0.0329 -0.0130 29 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 -0.0329 -0.0336 30 N :g500 -0.0003 0.0005 -0.0019 -0.0098 -0.0015 0.0000 -0.0247 Orbital 8 9 10 11 12 1 N :s 0.1516 0.0429 0.0000 0.2835 0.0000 2 N :s 0.9108 0.2588 0.0000 0.6148 0.0000 3 N :s -1.6569 -1.1352 -0.0000 -3.6742 0.0000 4 N :s -0.1984 0.8236 0.0000 5.4959 -0.0000 5 N :s 9.8011 0.6829 -0.0000 1.9753 -0.0000 6 N :pz -0.3725 -0.2699 0.0000 -0.4099 0.0000 7 N :pz -0.6282 -4.0999 -0.0000 0.7795 0.0000 8 N :pz 2.7536 16.6953 -0.0000 -3.7743 -0.0000 9 N :pz -3.2447 -0.0636 0.0000 0.7333 0.0000 10 N :dxx -0.0721 0.0005 -0.1190 -0.0997 -0.1116 11 N :dyy -0.0721 0.0005 0.1190 -0.0997 0.1116 12 N :dzz -0.0057 -0.0514 -0.0000 -0.1393 -0.0000 13 N :dxx -0.0250 -0.1638 0.8670 -0.4188 0.8296 14 N :dyy -0.0250 -0.1638 -0.8670 -0.4188 -0.8296 15 N :dzz -0.3146 0.0135 -0.0000 0.0113 0.0000 16 N :dxx -1.6482 -0.4209 -0.2019 -0.9508 -0.3029 17 N :dyy -1.6482 -0.4209 0.2019 -0.9508 0.3029 18 N :dzz -0.4382 -2.0298 0.0000 -1.4476 0.0000 19 N :fxxz -0.0218 -0.0866 0.0237 0.0464 -0.0261 20 N :fyyz -0.0218 -0.0866 -0.0237 0.0464 0.0261 21 N :fzzz -0.0105 -0.0707 0.0000 0.0353 0.0000 22 N :fxxz -0.2906 -1.6360 -0.2697 0.5903 0.3075 23 N :fyyz -0.2906 -1.6360 0.2697 0.5903 -0.3075 24 N :fzzz -0.3645 -1.8056 0.0000 0.6831 0.0000 25 N :g500 -0.0238 -0.0031 -0.0562 -0.0302 -0.0530 26 N :g500 -0.0476 -0.0063 0.0000 -0.0605 -0.0000 27 N :g500 -0.0337 -0.0237 -0.0623 -0.0739 -0.0468 28 N :g500 -0.0238 -0.0031 0.0562 -0.0302 0.0530 29 N :g500 -0.0337 -0.0237 0.0623 -0.0739 0.0468 30 N :g500 -0.0001 -0.0117 -0.0000 -0.0504 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6785 -0.3952 -0.2929 -0.6903 0.0000 -0.0793 -0.7523 2 N :px 0.0453 0.9148 -0.8089 -2.5558 -0.0000 0.5395 2.4690 3 N :px -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240 4 N :px 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526 5 N :dxz 0.0001 -0.0053 0.1418 -0.0597 -0.0000 -0.2214 0.0400 6 N :dxz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520 7 N :dxz 0.0117 -0.0226 1.1577 -0.5296 -0.0000 -0.8574 0.2698 8 N :fxxx 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842 9 N :fxyy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842 10 N :fxzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852 11 N :fxxx 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877 12 N :fxyy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877 13 N :fxzz 0.0229 0.4213 -0.3695 -1.1619 -0.0000 0.2741 1.4495 14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156 15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156 16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217 Orbital 8 9 10 1 N :px 0.0833 0.0000 0.7354 2 N :px 0.7134 -0.0000 -0.1540 3 N :px -2.7298 -0.0000 -0.8602 4 N :px -0.1282 -0.0000 -0.2585 5 N :dxz 0.0736 0.0000 0.5100 6 N :dxz -0.5117 -0.0000 -2.1211 7 N :dxz 1.0424 0.0000 0.3842 8 N :fxxx -0.0000 0.0051 0.0267 9 N :fxyy -0.0000 -0.0152 0.0267 10 N :fxzz 0.0599 -0.0000 -0.1775 11 N :fxxx 0.4508 0.0005 0.0766 12 N :fxyy 0.4508 -0.0015 0.0766 13 N :fxzz -0.3934 0.0000 0.0171 14 N :g500 0.0348 -0.1447 0.0635 15 N :g500 0.0348 0.4341 0.0635 16 N :g500 0.0109 0.0000 0.4201 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6785 -0.3952 -0.2929 -0.6903 -0.0000 -0.0793 -0.7523 2 N :py 0.0453 0.9148 -0.8089 -2.5558 0.0000 0.5395 2.4690 3 N :py -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240 4 N :py 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526 5 N :dyz 0.0001 -0.0053 0.1418 -0.0597 0.0000 -0.2214 0.0400 6 N :dyz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520 7 N :dyz 0.0117 -0.0226 1.1577 -0.5296 0.0000 -0.8574 0.2698 8 N :fxxy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842 9 N :fyyy 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842 10 N :fyzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852 11 N :fxxy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877 12 N :fyyy 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877 13 N :fyzz 0.0229 0.4213 -0.3695 -1.1619 0.0000 0.2741 1.4495 14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156 15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156 16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217 Orbital 8 9 10 1 N :py 0.0833 -0.0000 0.7354 2 N :py 0.7134 -0.0000 -0.1540 3 N :py -2.7298 0.0000 -0.8602 4 N :py -0.1282 -0.0000 -0.2585 5 N :dyz 0.0736 0.0000 0.5100 6 N :dyz -0.5117 -0.0000 -2.1211 7 N :dyz 1.0424 0.0000 0.3842 8 N :fxxy -0.0000 -0.0152 0.0267 9 N :fyyy -0.0000 0.0051 0.0267 10 N :fyzz 0.0599 -0.0000 -0.1775 11 N :fxxy 0.4508 -0.0015 0.0766 12 N :fyyy 0.4508 0.0005 0.0766 13 N :fyzz -0.3934 -0.0000 0.0171 14 N :g500 0.0348 0.4341 0.0635 15 N :g500 0.0348 -0.1447 0.0635 16 N :g500 0.0109 0.0000 0.4201 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1603 0.2379 -0.2232 0.0000 0.1101 0.7591 1.8681 2 N :dxy -0.7107 -1.7341 1.6592 -0.0000 -0.5299 -2.5534 -5.8917 3 N :dxy 0.8698 0.4039 -0.6058 0.0000 0.0836 0.1840 0.6616 4 N :fxyz -0.0021 -0.0475 -0.0522 -0.0000 -0.1156 -0.7870 0.3037 5 N :fxyz 0.0172 0.5394 0.6150 0.0000 -0.0269 0.4310 -0.1953 6 N :g500 0.0658 0.1124 -0.1061 0.2042 -0.0230 0.2657 0.5552 7 N :g500 0.0658 0.1124 -0.1061 -0.2042 -0.0230 0.2657 0.5552 8 N :g500 0.0659 0.1245 -0.0937 0.0000 0.5187 0.1660 0.5814 Orbital 8 1 N :dxy -2.9559 2 N :dxy 16.4584 3 N :dxy -1.0814 4 N :fxyz -0.0334 5 N :fxyz 0.0397 6 N :g500 -1.7955 7 N :g500 -1.7955 8 N :g500 -1.7779 Total CPU time used in SIRIUS : 0.69 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Fri Jan 24 13:56:11 2020 Host name : nazare121 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 -15.8179 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8175 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 : -109.2330609823234511 Iter. 1: Coupled cluster CC2 energy : -109.2276832302709266 Iter. 2: Coupled cluster CC2 energy : -109.2833649986607156 Iter. 3: Coupled cluster CC2 energy : -109.3052682978854193 Iter. 4: Coupled cluster CC2 energy : -109.3063145715439646 Iter. 5: Coupled cluster CC2 energy : -109.3066312476870365 Iter. 6: Coupled cluster CC2 energy : -109.3065845338408622 Iter. 7: Coupled cluster CC2 energy : -109.3066035307769823 Iter. 8: Coupled cluster CC2 energy : -109.3066125521553431 Iter. 9: Coupled cluster CC2 energy : -109.3066093351908563 Iter. 10: Coupled cluster CC2 energy : -109.3066102096390324 Iter. 11: Coupled cluster CC2 energy : -109.3066098128130506 Iter. 12: Coupled cluster CC2 energy : -109.3066098395498784 Iter. 13: Coupled cluster CC2 energy : -109.3066098356575537 CC2 energy converged to within 0.10D-07 is -109.306609835658 Final 2-norm of the CC vector function: 1.40055815D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total MP2 energy: -109.2330609823 Total CC2 energy: -109.3066098357 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5428124948 14.7706793511 2 0.5628838707 15.3168492708 3 0.6015203021 16.3682000495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.763797340814804 @@ 1 2 -108.743725964972271 @@ 1 3 -108.705089533595554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4250 % Double Excitation Contribution : 10.5750 % ||T1||/||T2|| : 2.9080 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 | | -0.903729 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.069285 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.079717 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.069285 | | 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.079714 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.084757 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.078024 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | -0.116141 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | -0.116142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189130 Printed all double excitations greater than 0.065038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2764 % Double Excitation Contribution : 20.7236 % ||T1||/||T2|| : 1.9559 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 | | 0.220025 | | 5 5 | 1 1 | 85 | | 0.833413 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | 0.108209 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.114163 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.135452 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.200347 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.135455 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.200349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.178075 Printed all double excitations greater than 0.091046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8208 % Double Excitation Contribution : 37.1792 % ||T1||/||T2|| : 1.2999 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 | | -0.192525 | | 2 2 | 1 1 | 55 | | 0.486694 | | 3 3 | 1 1 | 70 | | 0.486670 | | 5 5 | 1 1 | 85 | | 0.220277 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.248440 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.423052 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.248428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.158519 Printed all double excitations greater than 0.121949 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5103195193 13.8865005085 2 0.5395910852 14.6830203346 3 0.6149309938 16.7331235360 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.796290316393439 @@ 1 2 -108.767018750497058 @@ 1 3 -108.691678841815531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7469 % Double Excitation Contribution (+/-): 1.7502 % / 3.5029 % ||T1||/||T2|| : 4.2469 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 | | -0.580922 | | 5 5 | 1 1 | 85 | | 0.753272 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.058477 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.063200 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.083764 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.058477 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.063200 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.083764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8961 % Double Excitation Contribution (+/-): 1.6165 % / 2.4875 % ||T1||/||T2|| : 4.8339 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 | | 0.784869 | | 5 5 | 1 1 | 85 | | 0.510263 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.040767 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (+) 16081 | -0.043793 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.043270 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.040767 | | 7 5 3 1 | 1 2 1 2 | 73 30 | (+) 17113 | -0.043793 | | 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.043270 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.041620 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.047825 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5297 % Double Excitation Contribution (+/-): 7.9365 % / 1.5337 % ||T1||/||T2|| : 3.0918 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 | | 0.637274 | | 3 3 | 1 1 | 70 | | 0.637274 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.259944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.190294 Printed all double excitations greater than 0.061548 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4459805675 12.1357485727 2 0.5824952965 15.8505033134 3 0.6323049829 17.2058938270 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.860629268146170 @@ 2 2 -108.724114539161818 @@ 2 3 -108.674304852778036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4488 % Double Excitation Contribution : 27.5512 % ||T1||/||T2|| : 1.6216 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 | | 0.206361 | | 6 5 | 1 1 | 66 | | -0.804178 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.240541 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.188741 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.140757 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.143080 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.288721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.170234 Printed all double excitations greater than 0.104979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8651 % Double Excitation Contribution : 6.1349 % ||T1||/||T2|| : 3.9115 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 | | 0.963867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069721 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050788 | | 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.064294 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.103017 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.096669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193768 Printed all double excitations greater than 0.049537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5341 % Double Excitation Contribution : 10.4659 % ||T1||/||T2|| : 2.9249 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 | | 0.862082 | | 6 5 | 1 1 | 66 | | 0.345975 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.079653 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.106723 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.088796 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.093993 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.066601 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.089916 | | 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.065212 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080895 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.189245 Printed all double excitations greater than 0.064702 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4033350862 10.9753059971 2 0.5665797529 15.4174193408 3 0.6179518234 16.8153244896 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.903274749413711 @@ 2 2 -108.740030082793695 @@ 2 3 -108.688658012264284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3133 % Double Excitation Contribution (+/-): 1.6822 % / 5.0044 % ||T1||/||T2|| : 3.7356 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 | | 0.945855 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.053404 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.089562 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.112115 | | 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.054434 | | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.067407 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | 0.052893 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.078346 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.093071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0249 % Double Excitation Contribution (+/-): 0.6359 % / 1.3392 % ||T1||/||T2|| : 7.0449 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 | | 0.967090 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.029792 | | 6 5 1 1 | 6 19 1 2 | 6 47 | (-) 17270 | 0.029963 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.042465 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.042394 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.045561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution (+/-): 1.4204 % / 3.6897 % ||T1||/||T2|| : 4.3092 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 | | 0.902082 | | 6 5 | 1 1 | 66 | | 0.250590 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.072668 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.072782 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.053538 | | 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.045925 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.105181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045211 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4459807078 12.1357523915 2 0.5824953285 15.8505041850 3 0.6323052899 17.2059021825 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.860629127810327 @@ 3 2 -108.724114507132768 @@ 3 3 -108.674304545719011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4490 % Double Excitation Contribution : 27.5510 % ||T1||/||T2|| : 1.6216 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 | | 0.206362 | | 7 5 | 1 1 | 66 | | -0.804179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.288719 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.143079 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.140769 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.188739 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.240536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.170234 Printed all double excitations greater than 0.104978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8651 % Double Excitation Contribution : 6.1349 % ||T1||/||T2|| : 3.9116 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 | | 0.963867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050787 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069721 | | 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.064293 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.096670 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.103017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193768 Printed all double excitations greater than 0.049537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5344 % Double Excitation Contribution : 10.4656 % ||T1||/||T2|| : 2.9249 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 | | 0.862087 | | 7 5 | 1 1 | 66 | | 0.345973 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.089901 | | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.093992 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.106722 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.066599 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.088797 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.079656 | | 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.065212 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084805 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189245 Printed all double excitations greater than 0.064701 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4033333271 10.9752581277 2 0.5665795702 15.4174143690 3 0.6179531118 16.8153595487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.903276508583858 @@ 3 2 -108.740030265501616 @@ 3 3 -108.688656723864852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3135 % Double Excitation Contribution (+/-): 1.6821 % / 5.0044 % ||T1||/||T2|| : 3.7357 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 | | 0.945855 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.053403 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.093070 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.078345 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.067422 | | 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.054432 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.112103 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.089553 | | 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.052892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0249 % Double Excitation Contribution (+/-): 0.6359 % / 1.3392 % ||T1||/||T2|| : 7.0449 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 | | 0.967087 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.029793 | | 7 6 1 2 | 13 2 1 1 | 13 58 | (-) 18190 | 0.029963 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.045559 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.042463 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.042392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8908 % Double Excitation Contribution (+/-): 1.4203 % / 3.6889 % ||T1||/||T2|| : 4.3096 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 | | 0.902089 | | 7 5 | 1 1 | 66 | | 0.250580 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.105131 | | 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.045927 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.053542 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.072796 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.072659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6156868946 16.7536926430 2 0.6242358455 16.9863214283 3 0.7768447650 21.1390213733 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.690922941021853 @@ 4 2 -108.682373990201555 @@ 4 3 -108.529765070607738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0504 % Double Excitation Contribution : 38.9496 % ||T1||/||T2|| : 1.2520 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 | | 0.538369 | | 3 2 | 1 1 | 17 | | 0.538349 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.306717 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.264473 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.264482 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.306726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.156270 Printed all double excitations greater than 0.124819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.3662 % Double Excitation Contribution : 37.6338 % ||T1||/||T2|| : 1.2873 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 | | -0.544464 | | 3 2 | 1 1 | 17 | | 0.544437 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.281415 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.281416 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.281429 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.281430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.157945 Printed all double excitations greater than 0.122693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0282 % Double Excitation Contribution : 99.9718 % ||T1||/||T2|| : 0.0168 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 | | 0.011495 | | 3 2 | 5 1 | 21 | | -0.011495 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499934 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499910 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499907 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499962 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003361 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6212280329 16.9044746865 2 0.6233374985 16.9618761632 3 0.7773752923 21.1534577541 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.685381802711532 @@ 4 2 -108.683272337192363 @@ 4 3 -108.529234543358328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1429 % Double Excitation Contribution (+/-): 0.8388 % / 11.0182 % ||T1||/||T2|| : 2.7265 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 | | -0.647680 | | 3 2 | 1 1 | 17 | | -0.647727 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.163464 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.136964 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.136953 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.163450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.187769 Printed all double excitations greater than 0.068868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0060 % Double Excitation Contribution (+/-): 0.8444 % / 13.1495 % ||T1||/||T2|| : 2.4791 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 | | 0.639517 | | 3 2 | 1 1 | 17 | | -0.639236 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.190705 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.137784 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.137844 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.190776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.185479 Printed all double excitations greater than 0.074817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution (+/-): 0.0002 % / 99.9404 % ||T1||/||T2|| : 0.0244 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 | | -0.008821 | | 2 3 | 2 1 | 33 | | -0.009125 | | 2 3 | 5 1 | 36 | | 0.010407 | | 3 2 | 1 1 | 17 | | -0.008823 | | 3 2 | 2 1 | 18 | | -0.009125 | | 3 2 | 5 1 | 21 | | 0.010407 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.450715 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.544707 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.544538 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.450586 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004873 Printed all double excitations greater than 0.199941 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010885105 8.1930351403 2 0.3428160435 9.3284990729 3 0.4379631153 11.9175825990 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.005521325163102 @@ 5 2 -108.963793792163486 @@ 5 3 -108.868646720401330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution : 3.6428 % ||T1||/||T2|| : 5.1431 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 | | 0.690060 | | 7 3 | 1 1 | 73 | | -0.690060 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.043281 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.043281 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.050688 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0387 % Double Excitation Contribution : 4.9613 % ||T1||/||T2|| : 4.3767 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 | | 0.681930 | | 6 2 | 1 1 | 57 | | -0.475509 | | 7 3 | 1 1 | 73 | | -0.475509 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069628 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.074435 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.074435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6808 % Double Excitation Contribution : 7.3192 % ||T1||/||T2|| : 3.5585 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 | | 0.213962 | | 5 1 | 1 2 | 29 | | 0.889803 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.110102 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.059686 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.113308 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.113308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054108 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1742148226 4.7406264726 2 0.2247517920 6.1158073633 3 0.3224893677 8.7753820876 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.132395013066358 @@ 5 2 -109.081858043681109 @@ 5 3 -108.984120467977831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.2901 % / 0.5327 % ||T1||/||T2|| : 10.9792 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 | | 0.686520 | | 7 3 | 1 1 | 73 | | 0.686520 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003832 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003832 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.010724 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.008261 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.006642 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006008 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004074 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004348 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.010724 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.008261 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006642 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006008 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004074 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004348 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.018080 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007848 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009543 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.015572 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007559 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008577 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005817 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004807 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.015636 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015572 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011174 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007559 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009416 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008577 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008233 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005867 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004605 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004428 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.018080 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007848 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009543 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005817 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004807 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003740 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003740 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006580 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004132 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009398 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005298 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006309 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009398 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006309 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007761 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.010144 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008885 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006785 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006217 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004071 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004597 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.004558 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009661 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005027 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003902 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009661 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005027 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004558 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007088 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006580 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009398 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004132 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006309 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009398 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005298 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006309 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009661 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005027 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004558 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.010144 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008885 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006785 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006217 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004071 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004597 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007088 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003902 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009661 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005027 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.004558 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007761 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.015636 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011174 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009416 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008233 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005867 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004605 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.2212 % / 0.6468 % ||T1||/||T2|| : 10.6869 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 | | -0.696412 | | 7 3 | 1 1 | 73 | | 0.696412 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.019022 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.019022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4380 % Double Excitation Contribution (+/-): 0.5106 % / 1.0514 % ||T1||/||T2|| : 7.9385 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 | | 0.949552 | | 5 1 | 2 2 | 30 | | -0.212223 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043341 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043341 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035785 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 ******************************************************************************* -------------------------- 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 0.2573493602 7.0028323161 2 0.4053857904 11.0311084961 3 0.6236707469 16.9709443144 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.049260475473744 @@ 6 2 -108.901224045247261 @@ 6 3 -108.682939088759625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1302 % Double Excitation Contribution : 6.8698 % ||T1||/||T2|| : 3.6819 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 | | 0.949768 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.089367 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.129816 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.108217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7190 % Double Excitation Contribution : 3.2810 % ||T1||/||T2|| : 5.4294 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 | | 0.961837 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.036803 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.040541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3701 % Double Excitation Contribution : 20.6299 % ||T1||/||T2|| : 1.9615 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 | | 0.208624 | | 5 2 | 2 1 | 34 | | -0.276560 | | 6 1 | 1 1 | 1 | | -0.767311 | | 6 1 | 1 2 | 17 | | 0.258991 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.115580 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.287905 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.206133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.178180 Printed all double excitations greater than 0.090840 ******************************************************************************* -------------------------- 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 0.2235786643 6.0838849353 2 0.3638228422 9.9001231425 3 0.6168823694 16.7862231662 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.083031171363160 @@ 6 2 -108.942786993494153 @@ 6 3 -108.689727466254553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0935 % Double Excitation Contribution (+/-): 0.5894 % / 1.3170 % ||T1||/||T2|| : 7.1731 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 | | 0.970919 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.034251 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.032744 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040966 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052400 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.028559 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.2302 % / 0.7181 % ||T1||/||T2|| : 10.2201 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 | | 0.963499 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007951 | | 5 2 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.003948 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007939 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005441 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004835 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004469 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.009470 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.014804 | | 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.008465 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.008221 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012980 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007939 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004469 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004709 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017097 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004413 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.006178 | | 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.004208 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009089 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.005396 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.007575 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005014 | | 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004446 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004950 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.017603 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004393 | | 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004520 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005617 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007377 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.010327 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.012046 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.016525 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.017053 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009630 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.011785 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.012655 | | 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.004187 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006390 | | 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004490 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.008209 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.010966 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.016600 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007804 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004597 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004558 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005610 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.006195 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004225 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.009917 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004485 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.008681 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.008655 | | 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004147 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.014736 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004396 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004388 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.004018 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004870 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.006073 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004698 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004216 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004806 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.004264 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006212 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.007976 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005172 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005699 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004235 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004163 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004536 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010325 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.009995 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.011612 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004461 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.008987 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004411 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004623 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004440 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.004978 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007705 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006483 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004109 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005223 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.004896 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007558 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006418 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005699 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004878 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004870 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004860 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.003944 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.006988 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004085 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007548 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004815 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.008936 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004493 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004467 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005656 | | 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004882 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.008133 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.003895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0446 % Double Excitation Contribution (+/-): 0.9803 % / 3.9751 % ||T1||/||T2|| : 4.3795 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 | | -0.916638 | | 6 1 | 1 2 | 17 | | 0.213883 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.072334 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.070094 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.118063 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.067734 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.045420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044521 ******************************************************************************* -------------------------- 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 0.2573493602 7.0028323161 2 0.4053857904 11.0311084961 3 0.6236707469 16.9709443144 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.049260475473744 @@ 7 2 -108.901224045247261 @@ 7 3 -108.682939088759625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1302 % Double Excitation Contribution : 6.8698 % ||T1||/||T2|| : 3.6819 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 | | 0.949768 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.089367 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.108217 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.129816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7190 % Double Excitation Contribution : 3.2810 % ||T1||/||T2|| : 5.4294 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 | | 0.961837 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.036803 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.040541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3701 % Double Excitation Contribution : 20.6299 % ||T1||/||T2|| : 1.9615 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 | | 0.208624 | | 5 3 | 2 1 | 42 | | -0.276560 | | 7 1 | 1 1 | 1 | | -0.767311 | | 7 1 | 1 2 | 17 | | 0.258991 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.115580 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.206133 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.287905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.178180 Printed all double excitations greater than 0.090840 ******************************************************************************* -------------------------- 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 0.2235786643 6.0838849353 2 0.3638228422 9.9001231425 3 0.6168823694 16.7862231662 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.083031171363146 @@ 7 2 -108.942786993494138 @@ 7 3 -108.689727466254539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0935 % Double Excitation Contribution (+/-): 0.5894 % / 1.3170 % ||T1||/||T2|| : 7.1731 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 | | 0.970919 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.034251 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.032744 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041137 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052400 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040966 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.028559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.2302 % / 0.7181 % ||T1||/||T2|| : 10.2201 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 | | 0.963499 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007951 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007939 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004469 | | 5 3 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.003948 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007939 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005441 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.004835 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004469 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.007575 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.009470 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.014804 | | 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.008465 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.008221 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012980 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004709 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017097 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004413 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.006178 | | 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.004208 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009089 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.005396 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005014 | | 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004446 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.008133 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.012655 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.008209 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.010966 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.016600 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.009917 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.017603 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004393 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004485 | | 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004147 | | 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004558 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.006195 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004225 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004950 | | 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004520 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007377 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.008655 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.012046 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.017053 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.011785 | | 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.004187 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006390 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005617 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007804 | | 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004490 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004878 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004860 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004870 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.014736 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004396 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005699 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010325 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004536 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004388 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.004018 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004870 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.009995 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.011612 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004461 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004698 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004216 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004806 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.004264 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004411 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004085 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004623 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006212 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005172 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.003944 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004440 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005699 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004235 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004163 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.008987 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.004978 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007705 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006483 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004109 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005223 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.004896 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007558 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006418 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.006073 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.006988 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.007976 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003987 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.008936 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004493 | | 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004597 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005610 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004467 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007548 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004815 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.008681 | | 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004882 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.010327 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.016525 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009630 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.003895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0446 % Double Excitation Contribution (+/-): 0.9803 % / 3.9751 % ||T1||/||T2|| : 4.3795 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 | | -0.916638 | | 7 1 | 1 2 | 17 | | 0.213883 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.072334 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.067734 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.118063 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.070094 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.045420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044521 ******************************************************************************* -------------------------- 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 0.2687814199 7.3139144841 2 0.3010887125 8.1930406359 3 0.7517285511 20.4555744268 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.037828415803915 @@ 8 2 -109.005521123203565 @@ 8 3 -108.554881284513613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9746 % Double Excitation Contribution : 3.0254 % ||T1||/||T2|| : 5.6616 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 | | 0.691029 | | 7 2 | 1 1 | 17 | | -0.691028 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.040140 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.035950 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.040140 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.035950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3573 % Double Excitation Contribution : 3.6427 % ||T1||/||T2|| : 5.1431 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 | | 0.690060 | | 7 2 | 1 1 | 17 | | 0.690061 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.041959 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.041960 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050688 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9114 % Double Excitation Contribution : 9.0886 % ||T1||/||T2|| : 3.1627 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 | | 0.666716 | | 7 2 | 2 1 | 18 | | 0.666588 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.094136 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.108155 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.094147 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.108151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060295 ******************************************************************************* -------------------------- 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 0.2247491385 6.1157351585 2 0.2653885323 7.2215893173 3 0.7500653961 20.4103176768 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.081860697159129 @@ 8 2 -109.041221303357815 @@ 8 3 -108.556544439522355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1319 % Double Excitation Contribution (+/-): 0.2212 % / 0.6468 % ||T1||/||T2|| : 10.6863 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 | | 0.696427 | | 7 2 | 1 1 | 17 | | 0.696400 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.019990 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.019987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8686 % Double Excitation Contribution (+/-): 0.2629 % / 0.8685 % ||T1||/||T2|| : 9.3482 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 | | 0.697573 | | 7 2 | 1 1 | 17 | | -0.697569 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.023410 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023416 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.025101 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.025101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4053 % Double Excitation Contribution (+/-): 0.6015 % / 1.9932 % ||T1||/||T2|| : 6.1269 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 | | 0.687135 | | 7 2 | 2 1 | 18 | | 0.687279 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.042515 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.049496 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.042493 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.049522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 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 : -109.3066098356575537 Iter. 1: Coupled cluster CCSD energy : -108.8017086032693896 Iter. 2: Coupled cluster CCSD energy : -109.0369463657695519 Iter. 3: Coupled cluster CCSD energy : -109.0424414340249228 Iter. 4: Coupled cluster CCSD energy : -109.0534205017116847 Iter. 5: Coupled cluster CCSD energy : -109.0599832775107387 Iter. 6: Coupled cluster CCSD energy : -109.0630372036945630 Iter. 7: Coupled cluster CCSD energy : -109.0637863423329179 Iter. 8: Coupled cluster CCSD energy : -109.0641438838126192 Iter. 9: Coupled cluster CCSD energy : -109.0642232626821766 Iter. 10: Coupled cluster CCSD energy : -109.0641663658817464 Iter. 11: Coupled cluster CCSD energy : -109.0641922115870841 Iter. 12: Coupled cluster CCSD energy : -109.0641902902566045 Iter. 13: Coupled cluster CCSD energy : -109.0641906225825011 Iter. 14: Coupled cluster CCSD energy : -109.0641906817746332 Iter. 15: Coupled cluster CCSD energy : -109.0641912475976625 Iter. 16: Coupled cluster CCSD energy : -109.0641915239118305 Iter. 17: Coupled cluster CCSD energy : -109.0641916563015315 Iter. 18: Coupled cluster CCSD energy : -109.0641915645970812 Iter. 19: Coupled cluster CCSD energy : -109.0641916241004310 Iter. 20: Coupled cluster CCSD energy : -109.0641916384743126 Iter. 21: Coupled cluster CCSD energy : -109.0641916470706434 CCSD energy converged to within 0.10D-07 is -109.064191647071 Final 2-norm of the CC vector function: 2.46261643D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total RSTAR energy: -109.3066098357 Total CCSD energy: -109.0641916471 +--------------------------------------------+ ! 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 0.2148947814 5.8475844603 2 0.2800200507 7.6197331858 3 0.3417464908 9.2993950625 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.849296865710414 @@ 1 2 -108.784171596383047 @@ 1 3 -108.722445156308879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1673 % Double Excitation Contribution : 98.8327 % ||T1||/||T2|| : 0.1087 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 | | 0.065239 | | 2 2 | 2 1 | 56 | | -0.026654 | | 3 3 | 1 1 | 70 | | 0.065238 | | 3 3 | 2 1 | 71 | | -0.026655 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.399269 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.207834 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.399271 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.718766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.021609 Printed all double excitations greater than 0.198829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0384 % Double Excitation Contribution : 99.9616 % ||T1||/||T2|| : 0.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.013238 | | 2 2 | 11 1 | 65 | | 0.004014 | | 3 3 | 5 1 | 74 | | 0.013239 | | 3 3 | 11 1 | 80 | | 0.004014 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282639 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.565270 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282633 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282636 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.565271 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.003917 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8198 % Double Excitation Contribution : 93.1802 % ||T1||/||T2|| : 0.2705 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 | | 0.167421 | | 2 2 | 2 1 | 56 | | -0.059660 | | 3 3 | 1 1 | 70 | | -0.167420 | | 3 3 | 2 1 | 71 | | 0.059659 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.213805 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.213804 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.601251 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.601248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.052229 Printed all double excitations greater than 0.193060 -------------------------- 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 0.3791248687 10.3165124648 2 0.4064043233 11.0588241862 3 0.5093695088 13.8606494079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.685066778406920 @@ 1 2 -108.657787323761269 @@ 1 3 -108.554822138303038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6034 % Double Excitation Contribution (+/-): 0.3194 % / 94.0772 % ||T1||/||T2|| : 0.2436 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 | | -0.221483 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.652272 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.652272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.047343 Printed all double excitations greater than 0.194316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0318 % Double Excitation Contribution (+/-): 67.8935 % / 27.0748 % ||T1||/||T2|| : 0.2302 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 | | -0.061661 | | 2 2 | 1 1 | 55 | | -0.045321 | | 3 3 | 1 1 | 70 | | -0.045321 | | 5 5 | 1 1 | 85 | | 0.190096 | | 5 5 | 2 1 | 86 | | -0.046730 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.269379 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.344131 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.269379 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.344131 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.716376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.044863 Printed all double excitations greater than 0.194903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4273 % Double Excitation Contribution (+/-): 0.7631 % / 2.8097 % ||T1||/||T2|| : 5.1952 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 | | -0.695900 | | 5 5 | 1 1 | 85 | | 0.634698 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.050680 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.056777 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.050680 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.056777 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.069893 | | 5 6 2 1 | 1 1 1 1 | 33 1 | (-) 21654 | -0.045459 | | 5 7 3 1 | 1 1 1 1 | 41 1 | (-) 25432 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037803 ******************************************************************************* -------------------------- 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 0.3248423666 8.8394104466 2 0.3614926510 9.8367154150 3 0.4139068050 11.2629770974 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.739349280421621 @@ 2 2 -108.702698996087634 @@ 2 3 -108.650284842091864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2159 % Double Excitation Contribution : 86.7841 % ||T1||/||T2|| : 0.3902 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 | | 0.105338 | | 6 5 | 1 1 | 66 | | -0.337716 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.193470 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.696377 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.528294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.072707 Printed all double excitations greater than 0.186316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0390 % Double Excitation Contribution : 99.9610 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.007168 | | 1 2 | 7 1 | 37 | | -0.007998 | | 2 1 | 5 2 | 20 | | -0.011167 | | 4 3 | 1 1 | 58 | | -0.007166 | | 4 3 | 2 1 | 59 | | -0.007998 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.468195 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.468174 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.468190 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.468193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.003951 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2815 % Double Excitation Contribution : 94.7185 % ||T1||/||T2|| : 0.2361 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 | | 0.063222 | | 2 1 | 1 2 | 16 | | -0.057160 | | 6 5 | 1 1 | 66 | | 0.207739 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.353536 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.802638 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.290773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.045963 Printed all double excitations greater than 0.194647 ******************************************************************************* -------------------------- 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 0.2825420135 7.6883592858 2 0.3401659035 9.2563850960 3 0.3825255373 10.4090493653 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.781649633535864 @@ 2 2 -108.724025743542711 @@ 2 3 -108.681666109779627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2283 % Double Excitation Contribution (+/-): 4.0213 % / 93.7504 % ||T1||/||T2|| : 0.1510 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 | | -0.128438 | | 2 1 | 2 2 | 17 | | 0.046486 | | 2 1 | 3 2 | 18 | | 0.041033 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.622134 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.652681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.029855 Printed all double excitations greater than 0.197759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5455 % Double Excitation Contribution (+/-): 20.3931 % / 38.0614 % ||T1||/||T2|| : 0.8430 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 | | 0.630201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.440857 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.462651 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222407 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.282119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.128912 Printed all double excitations greater than 0.152911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5693 % Double Excitation Contribution (+/-): 8.0859 % / 47.3448 % ||T1||/||T2|| : 0.8967 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 | | 0.649089 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.234594 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.219992 | | 6 5 1 1 | 2 18 1 2 | 2 46 | (-) 17183 | -0.303400 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.227372 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.405351 | | 7 7 2 1 | 9 9 1 2 | 25 25 | (-) 24360 | 0.281223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.133520 Printed all double excitations greater than 0.148904 ******************************************************************************* -------------------------- 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 0.3248424574 8.8394129157 2 0.4139066944 11.2629740885 3 0.4359431000 11.8626151872 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.739349189683068 @@ 3 2 -108.650284952665231 @@ 3 3 -108.628248547093449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2159 % Double Excitation Contribution : 86.7841 % ||T1||/||T2|| : 0.3902 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 | | 0.105338 | | 7 5 | 1 1 | 66 | | -0.337716 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.696377 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.193471 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.528295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.072707 Printed all double excitations greater than 0.186316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2815 % Double Excitation Contribution : 94.7185 % ||T1||/||T2|| : 0.2361 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 | | 0.063222 | | 3 1 | 1 2 | 16 | | -0.057154 | | 7 5 | 1 1 | 66 | | 0.207740 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.353563 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.290798 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.802610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.045963 Printed all double excitations greater than 0.194647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5972 % Double Excitation Contribution : 78.4028 % ||T1||/||T2|| : 0.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | -0.443932 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | 0.640410 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | 0.468784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.092946 Printed all double excitations greater than 0.177091 ******************************************************************************* -------------------------- 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 0.2825420116 7.6883592332 2 0.3401659037 9.2563851017 3 0.3825254885 10.4090480368 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.781649635467346 @@ 3 2 -108.724025743333982 @@ 3 3 -108.681666158602482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2283 % Double Excitation Contribution (+/-): 4.0213 % / 93.7504 % ||T1||/||T2|| : 0.1510 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 | | -0.128438 | | 3 1 | 2 2 | 17 | | 0.046487 | | 3 1 | 3 2 | 18 | | 0.041033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.622125 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.652689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.029855 Printed all double excitations greater than 0.197759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5455 % Double Excitation Contribution (+/-): 20.3931 % / 38.0614 % ||T1||/||T2|| : 0.8430 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 | | 0.630201 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222411 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.462647 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.440857 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.282124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.128912 Printed all double excitations greater than 0.152911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5719 % Double Excitation Contribution (+/-): 8.0859 % / 47.3422 % ||T1||/||T2|| : 0.8967 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 | | 0.649108 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.227666 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.220289 | | 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.303324 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.234599 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.281273 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.405044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.133524 Printed all double excitations greater than 0.148900 ******************************************************************************* -------------------------- 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 0.2800200692 7.6197336898 2 0.3417479894 9.2994358417 3 0.3574056331 9.7255020006 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.784171577859254 @@ 4 2 -108.722443657701461 @@ 4 3 -108.706786013986900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0291 % Double Excitation Contribution : 99.9709 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011523 | | 2 3 | 11 1 | 42 | | 0.003494 | | 3 2 | 5 1 | 21 | | -0.011523 | | 3 2 | 11 1 | 27 | | -0.003494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.492035 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.492035 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.492035 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.492035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.003409 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8501 % Double Excitation Contribution : 96.1499 % ||T1||/||T2|| : 0.2001 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 | | 0.125796 | | 2 3 | 2 1 | 33 | | -0.044823 | | 3 2 | 1 1 | 17 | | 0.125796 | | 3 2 | 2 1 | 18 | | -0.044823 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.205356 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.470630 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.432798 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.432798 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.470630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.039243 Printed all double excitations greater than 0.196112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 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 | | 0.010029 | | 2 3 | 5 1 | 36 | | -0.006076 | | 3 2 | 1 1 | 17 | | 0.010029 | | 3 2 | 5 1 | 21 | | -0.006076 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.470301 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.513980 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.513980 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.470301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.003534 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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 0.2157193088 5.8700209944 2 0.2768111263 7.5324139109 3 0.3697038392 10.0601532127 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.848472338228120 @@ 4 2 -108.787380520785590 @@ 4 3 -108.694487807858096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2295 % Double Excitation Contribution (+/-): 0.0703 % / 99.7002 % ||T1||/||T2|| : 0.0480 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 | | -0.028713 | | 2 3 | 5 1 | 36 | | 0.011146 | | 3 2 | 1 1 | 17 | | -0.028713 | | 3 2 | 5 1 | 21 | | 0.011146 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.486523 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484119 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.484119 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.486523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.009582 Printed all double excitations greater than 0.199770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8240 % Double Excitation Contribution (+/-): 0.1573 % / 99.0187 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.059524 | | 3 2 | 1 1 | 17 | | -0.059524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.491338 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479059 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.479059 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.491338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.018155 Printed all double excitations greater than 0.199174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4377 % Double Excitation Contribution (+/-): 10.1838 % / 81.3784 % ||T1||/||T2|| : 0.3036 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 | | -0.186637 | | 2 3 | 2 1 | 33 | | 0.067772 | | 3 2 | 1 1 | 17 | | 0.186637 | | 3 2 | 2 1 | 18 | | -0.067771 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.262426 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394346 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.203159 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.405022 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.203160 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.405022 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.058096 Printed all double excitations greater than 0.191376 ******************************************************************************* -------------------------- 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 0.1741945049 4.7400736008 2 0.2521743455 6.8620130023 3 0.5257106379 14.3053141512 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.889997142144040 @@ 5 2 -108.812017301608904 @@ 5 3 -108.538481009167825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1927 % Double Excitation Contribution : 5.8073 % ||T1||/||T2|| : 4.0274 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 | | 0.680387 | | 7 3 | 1 1 | 73 | | -0.680387 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.091680 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.052738 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.091680 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.052738 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.062616 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.062616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6327 % Double Excitation Contribution : 5.3673 % ||T1||/||T2|| : 4.1990 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 | | 0.709620 | | 6 2 | 1 1 | 57 | | -0.446730 | | 7 3 | 1 1 | 73 | | -0.446730 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.068078 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.056346 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.056346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194559 Printed all double excitations greater than 0.046335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5912 % Double Excitation Contribution : 7.4088 % ||T1||/||T2|| : 3.5352 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 | | 0.248773 | | 5 1 | 1 2 | 29 | | 0.602376 | | 5 1 | 2 2 | 30 | | 0.448592 | | 6 2 | 1 1 | 57 | | 0.339475 | | 7 3 | 1 1 | 73 | | 0.339475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.091710 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.057247 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073266 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073266 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.080132 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.080132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054438 ******************************************************************************* -------------------------- 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 0.0036490079 0.0992945567 2 0.0878043368 2.3892775451 3 0.2290446419 6.2326217532 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.060542639142824 @@ 5 2 -108.976387310228361 @@ 5 3 -108.835147005125691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.1603 % / 0.4070 % ||T1||/||T2|| : 13.2397 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 | | 0.687817 | | 7 3 | 1 1 | 73 | | 0.687817 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004091 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003175 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003299 | | 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.003175 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004091 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003175 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003299 | | 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | -0.003175 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007706 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006627 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004521 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004873 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003387 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003564 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007706 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006627 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004521 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004873 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003387 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003564 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.005999 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004426 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003151 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005366 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003730 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003407 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003396 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003396 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003407 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007191 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004426 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006419 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004627 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006459 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004505 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004003 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003721 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.005999 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003730 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003151 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005366 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003240 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003240 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007664 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003286 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003223 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003286 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004728 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003771 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010438 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006093 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003487 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006690 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010438 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006690 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003411 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003207 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003484 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011335 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005970 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006432 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004340 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004284 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003146 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003399 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.004928 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010634 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003196 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005146 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003430 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010634 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005146 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004928 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003919 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007664 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010438 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003484 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003286 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003223 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004728 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003771 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006690 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010438 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006093 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003487 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006690 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003207 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003411 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003286 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010634 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005146 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004928 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005970 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006432 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004340 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004284 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003146 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003399 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003430 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010634 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003196 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005146 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.004928 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011335 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003919 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007191 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006419 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004627 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006459 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004505 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004003 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.003013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2702 % Double Excitation Contribution (+/-): 0.0865 % / 0.6433 % ||T1||/||T2|| : 11.6627 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 | | -0.696601 | | 7 3 | 1 1 | 73 | | 0.696601 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.021560 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.021560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.1470 % / 0.8126 % ||T1||/||T2|| : 10.1588 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 | | 0.942610 | | 5 1 | 2 2 | 30 | | -0.250733 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.027215 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.027215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 ******************************************************************************* -------------------------- 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 0.1713128357 4.6616593929 2 0.2834805549 7.7138982942 3 0.5369526573 14.6112250604 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.892878811350158 @@ 6 2 -108.780711092216066 @@ 6 3 -108.527238989769671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5115 % Double Excitation Contribution : 5.4885 % ||T1||/||T2|| : 4.1497 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 | | 0.961671 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063294 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.104709 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.057911 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.046910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6636 % Double Excitation Contribution : 4.3364 % ||T1||/||T2|| : 4.6969 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 | | 0.948859 | | 5 2 | 2 1 | 34 | | -0.207690 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.044091 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.046378 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8793 % Double Excitation Contribution : 44.1207 % ||T1||/||T2|| : 1.1254 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 | | -0.189180 | | 6 1 | 1 1 | 1 | | -0.701202 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.472977 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.175934 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.300311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.149505 Printed all double excitations greater than 0.132847 ******************************************************************************* -------------------------- 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 0.1253825985 3.4118340600 2 0.2362580725 6.4289091827 3 0.5518574964 15.0168063624 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.938809048608150 @@ 6 2 -108.827933574599825 @@ 6 3 -108.512334150718601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.1328 % / 1.0111 % ||T1||/||T2|| : 9.2962 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 | | 0.974718 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024414 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034001 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.028544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0213 % Double Excitation Contribution (+/-): 0.1125 % / 0.8661 % ||T1||/||T2|| : 10.0587 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 | | 0.953462 | | 5 2 | 2 1 | 34 | | -0.225510 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021870 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.020913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0938 % Double Excitation Contribution (+/-): 0.1410 % / 9.7652 % ||T1||/||T2|| : 3.0157 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 | | -0.925653 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.066450 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.130477 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.073829 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.205190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189835 Printed all double excitations greater than 0.062948 ******************************************************************************* -------------------------- 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 0.1713128357 4.6616593929 2 0.2834805549 7.7138982942 3 0.5369526573 14.6112250604 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.892878811350158 @@ 7 2 -108.780711092216080 @@ 7 3 -108.527238989769671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5115 % Double Excitation Contribution : 5.4885 % ||T1||/||T2|| : 4.1497 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 | | 0.961671 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063294 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.057911 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.104709 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.046910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6636 % Double Excitation Contribution : 4.3364 % ||T1||/||T2|| : 4.6969 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 | | 0.948859 | | 5 3 | 2 1 | 42 | | -0.207690 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.044091 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.046378 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8793 % Double Excitation Contribution : 44.1207 % ||T1||/||T2|| : 1.1254 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 | | -0.189180 | | 7 1 | 1 1 | 1 | | -0.701202 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.175934 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.472977 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.300311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.149505 Printed all double excitations greater than 0.132847 ******************************************************************************* -------------------------- 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 0.1253825985 3.4118340600 2 0.2362580725 6.4289091827 3 0.5518574964 15.0168063624 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.938809048608150 @@ 7 2 -108.827933574599825 @@ 7 3 -108.512334150718587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.1328 % / 1.0111 % ||T1||/||T2|| : 9.2962 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 | | 0.974718 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034001 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024414 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.028544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0213 % Double Excitation Contribution (+/-): 0.1125 % / 0.8661 % ||T1||/||T2|| : 10.0587 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 | | 0.953462 | | 5 3 | 2 1 | 42 | | -0.225510 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021870 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.020913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0938 % Double Excitation Contribution (+/-): 0.1410 % / 9.7652 % ||T1||/||T2|| : 3.0157 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 | | -0.925653 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.066450 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.130477 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.073829 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.205190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189835 Printed all double excitations greater than 0.062948 ******************************************************************************* -------------------------- 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 0.1504653811 4.0943712953 2 0.1741949082 4.7400845735 3 0.6753743414 18.3778706905 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.913726265975015 @@ 8 2 -108.889996738904031 @@ 8 3 -108.388817305629402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0225 % Double Excitation Contribution : 3.9775 % ||T1||/||T2|| : 4.9134 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 | | 0.686517 | | 7 2 | 1 1 | 17 | | -0.686517 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.045392 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.045392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1927 % Double Excitation Contribution : 5.8073 % ||T1||/||T2|| : 4.0274 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 | | 0.680387 | | 7 2 | 1 1 | 17 | | 0.680387 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.050553 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.050553 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.062618 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.062618 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.051375 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.051375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5752 % Double Excitation Contribution : 20.4248 % ||T1||/||T2|| : 1.9738 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 | | 0.621151 | | 7 2 | 2 1 | 18 | | 0.621113 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.177922 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114889 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.177929 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114884 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.174524 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.174531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.178410 Printed all double excitations greater than 0.090388 ******************************************************************************* -------------------------- 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 0.0878044554 2.3892807704 2 0.1294662122 3.5229548423 3 0.6789761319 18.4758803941 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.976387191700837 @@ 8 2 -108.934725434874821 @@ 8 3 -108.385215515184697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2702 % Double Excitation Contribution (+/-): 0.0865 % / 0.6433 % ||T1||/||T2|| : 11.6628 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 | | 0.696601 | | 7 2 | 1 1 | 17 | | 0.696601 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004342 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003550 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004342 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003550 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.009055 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006798 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005236 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.009055 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006798 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005236 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005919 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004155 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005919 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004155 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009492 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006546 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005306 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005537 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003625 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.016390 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008293 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008076 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009492 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006546 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005306 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005537 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003625 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.016390 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008293 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008076 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007087 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010789 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003740 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003634 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006780 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006230 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003589 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003787 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011611 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.004177 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006238 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003547 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003827 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003597 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005096 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003505 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010752 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005161 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005000 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003885 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007087 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003634 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006230 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003589 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010789 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006780 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003787 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003740 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010752 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.004177 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006238 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003547 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003827 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003505 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003597 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005096 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005161 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005000 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011611 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003885 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005318 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005198 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003674 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013215 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006593 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005942 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007050 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003845 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003635 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005666 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005678 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003590 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004752 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.003957 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004019 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006256 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004294 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005318 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005198 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003674 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005942 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005666 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004019 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006256 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003845 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004294 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005678 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003590 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003957 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013215 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006593 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007050 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004752 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8173 % Double Excitation Contribution (+/-): 0.1009 % / 1.0818 % ||T1||/||T2|| : 9.1408 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 | | 0.696468 | | 7 2 | 1 1 | 17 | | -0.696468 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.022848 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.022848 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.030729 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.030729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9108 % Double Excitation Contribution (+/-): 1.5468 % / 5.5424 % ||T1||/||T2|| : 3.6202 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 | | 0.668864 | | 7 2 | 2 1 | 18 | | 0.668894 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.075631 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.103937 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.075628 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.079095 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.103941 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.079093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053251 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 : -109.0641916470706434 Iter. 1: Coupled cluster CC3 energy : -109.1654448339219812 Iter. 2: Coupled cluster CC3 energy : -109.1277325950055967 Iter. 3: Coupled cluster CC3 energy : -109.1307087721182114 Iter. 4: Coupled cluster CC3 energy : -109.1332443481243075 Iter. 5: Coupled cluster CC3 energy : -109.1347671777617450 Iter. 6: Coupled cluster CC3 energy : -109.1361227487376482 Iter. 7: Coupled cluster CC3 energy : -109.1369397483790920 Iter. 8: Coupled cluster CC3 energy : -109.1370524617128837 Iter. 9: Coupled cluster CC3 energy : -109.1370740008513991 Iter. 10: Coupled cluster CC3 energy : -109.1370628282375037 Iter. 11: Coupled cluster CC3 energy : -109.1370716636843667 Iter. 12: Coupled cluster CC3 energy : -109.1370757261053797 Iter. 13: Coupled cluster CC3 energy : -109.1370809110924114 Iter. 14: Coupled cluster CC3 energy : -109.1370830357214743 Iter. 15: Coupled cluster CC3 energy : -109.1370834560102594 Iter. 16: Coupled cluster CC3 energy : -109.1370835946093649 Iter. 17: Coupled cluster CC3 energy : -109.1370835835546274 Iter. 18: Coupled cluster CC3 energy : -109.1370835830297494 CC3 energy converged to within 0.10D-07 is -109.137083583030 Final 2-norm of the CC vector function: 5.03557947D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total RSTAR energy: -109.0641916471 Total CC3 energy: -109.1370835830 +--------------------------------------------+ ! 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= 0.341746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512823519 4.1166022020 2 0.2275212894 6.1911692209 3 0.2770292097 7.5383482623 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.985801231121357 @@ 1 2 -108.909562293662773 @@ 1 3 -108.860054373336808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8322 % Double Excitation Contribution : 99.1678 % ||T1||/||T2|| : 0.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.018247 | | 2 2 | 1 1 | 55 | | 0.054641 | | 2 2 | 2 1 | 56 | | -0.022777 | | 3 3 | 1 1 | 70 | | 0.054641 | | 3 3 | 2 1 | 71 | | -0.022777 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400460 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.231086 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400460 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.018245 Printed all double excitations greater than 0.199166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution : 99.9646 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012659 | | 2 2 | 11 1 | 65 | | 0.004017 | | 3 3 | 5 1 | 74 | | 0.012659 | | 3 3 | 11 1 | 80 | | 0.004017 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282291 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564585 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282291 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282293 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564586 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.003760 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1101 % Double Excitation Contribution : 97.8899 % ||T1||/||T2|| : 0.1468 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 | | 0.090032 | | 2 2 | 2 1 | 56 | | -0.036024 | | 2 2 | 3 1 | 57 | | -0.029098 | | 3 3 | 1 1 | 70 | | -0.090032 | | 3 3 | 2 1 | 71 | | 0.036024 | | 3 3 | 3 1 | 72 | | 0.029098 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.200517 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.200517 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.543124 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.543125 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.275841 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.275839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.029053 Printed all double excitations greater than 0.197879 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= 0.277029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153732 4.183248 2 0.229787 6.252811 3 0.279843 7.614908 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= 0.279843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153638 4.180713 2 0.229690 6.250195 3 0.279728 7.611785 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= 0.279728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153643 4.180830 2 0.229694 6.250302 3 0.279733 7.611910 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.857351019798315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8519 % Double Excitation Contribution : 99.1481 % ||T1||/||T2|| : 0.0927 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 | | 0.055434 | | 2 2 | 2 1 | 56 | | -0.023024 | | 3 3 | 1 1 | 70 | | 0.055434 | | 3 3 | 2 1 | 71 | | -0.023024 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400638 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230860 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400638 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.018460 Printed all double excitations greater than 0.199146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution : 99.9646 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012673 | | 2 2 | 11 1 | 65 | | 0.004018 | | 3 3 | 5 1 | 74 | | 0.012673 | | 3 3 | 11 1 | 80 | | 0.004018 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282284 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564569 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282284 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282285 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564569 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003764 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2767 % Double Excitation Contribution : 97.7233 % ||T1||/||T2|| : 0.1526 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 | | 0.093900 | | 2 2 | 2 1 | 56 | | -0.037054 | | 3 3 | 1 1 | 70 | | -0.093900 | | 3 3 | 2 1 | 71 | | 0.037054 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.202002 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.202002 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.548036 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.548036 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.264711 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.264712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.030177 Printed all double excitations greater than 0.197710 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= 0.229694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155447 4.229941 2 0.231371 6.295930 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= 0.231371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155387 4.228302 2 0.231316 6.294429 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.905767581690100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8672 % Double Excitation Contribution : 99.1328 % ||T1||/||T2|| : 0.0935 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 | | 0.056030 | | 2 2 | 2 1 | 56 | | -0.023219 | | 3 3 | 1 1 | 70 | | 0.056030 | | 3 3 | 2 1 | 71 | | -0.023219 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400776 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230689 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400776 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.018625 Printed all double excitations greater than 0.199131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012681 | | 2 2 | 11 1 | 65 | | 0.004019 | | 3 3 | 5 1 | 74 | | 0.012681 | | 3 3 | 11 1 | 80 | | 0.004019 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282279 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564558 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282279 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282279 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564558 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003767 Printed all double excitations greater than 0.199965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158016 4.299827 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157926 4.297395 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.979157208551925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8889 % Double Excitation Contribution : 99.1111 % ||T1||/||T2|| : 0.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.056856 | | 2 2 | 2 1 | 56 | | -0.023488 | | 3 3 | 1 1 | 70 | | 0.056856 | | 3 3 | 2 1 | 71 | | -0.023488 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400994 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230442 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400994 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.018856 Printed all double excitations greater than 0.199109 -------------------------- 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= 0.509370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2838093648 7.7228456693 2 0.3227351730 8.7820707899 3 0.4761735873 12.9573424337 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853274218180331 @@ 1 2 -108.814348410054677 @@ 1 3 -108.660909995766673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6055 % Double Excitation Contribution (+/-): 0.6696 % / 95.7249 % ||T1||/||T2|| : 0.1934 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 | | -0.176175 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658559 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.037976 Printed all double excitations greater than 0.196361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8214 % Double Excitation Contribution (+/-): 63.5695 % / 33.6091 % ||T1||/||T2|| : 0.1704 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 | | -0.036407 | | 2 2 | 1 1 | 55 | | 0.045463 | | 3 3 | 1 1 | 70 | | 0.045463 | | 5 5 | 1 1 | 85 | | 0.137323 | | 5 5 | 2 1 | 86 | | -0.035435 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.297753 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.384787 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.297753 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.384787 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.657900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.033594 Printed all double excitations greater than 0.197158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9263 % Double Excitation Contribution (+/-): 2.5118 % / 4.5619 % ||T1||/||T2|| : 3.6245 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 | | -0.876824 | | 5 5 | 1 1 | 85 | | 0.303193 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.059024 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.104602 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.059024 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.104602 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.112231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053193 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= 0.476174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150427 4.093325 2 0.285463 7.767843 3 0.324738 8.836569 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= 0.324738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156634 4.262214 2 0.292371 7.955818 3 0.320337 8.716814 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= 0.320337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156803 4.266822 2 0.292559 7.960927 3 0.320546 8.722488 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= 0.320546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156795 4.266604 2 0.292550 7.960691 3 0.320536 8.722234 Converged root to diff. 0.000009 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.816547358809814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2523 % Double Excitation Contribution (+/-): 0.0635 % / 99.6842 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.030977 | | 2 2 | 5 1 | 59 | | -0.010723 | | 3 3 | 1 1 | 70 | | 0.030977 | | 3 3 | 5 1 | 74 | | 0.010723 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.010046 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5905 % Double Excitation Contribution (+/-): 0.5295 % / 95.8800 % ||T1||/||T2|| : 0.1930 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 | | -0.175400 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658946 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.037897 Printed all double excitations greater than 0.196377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8866 % Double Excitation Contribution (+/-): 15.7874 % / 82.3260 % ||T1||/||T2|| : 0.1387 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 | | 0.084085 | | 2 2 | 2 1 | 56 | | -0.035574 | | 2 2 | 3 1 | 57 | | -0.029141 | | 3 3 | 1 1 | 70 | | -0.084085 | | 3 3 | 2 1 | 71 | | 0.035574 | | 3 3 | 3 1 | 72 | | 0.029141 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.259655 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.212181 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.259649 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.212174 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.837207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.027471 Printed all double excitations greater than 0.198104 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= 0.292550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157851 4.295340 2 0.293718 7.992472 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= 0.293718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157807 4.294146 2 0.293669 7.991147 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.843414329957128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2517 % Double Excitation Contribution (+/-): 0.0634 % / 99.6849 % ||T1||/||T2|| : 0.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.030922 | | 2 2 | 5 1 | 59 | | -0.010731 | | 3 3 | 1 1 | 70 | | 0.030922 | | 3 3 | 5 1 | 74 | | 0.010731 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.010033 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5844 % Double Excitation Contribution (+/-): 0.5130 % / 95.9025 % ||T1||/||T2|| : 0.1928 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 | | -0.175194 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658994 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.037865 Printed all double excitations greater than 0.196383 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162613 4.424919 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162451 4.420525 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162457 4.420674 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.974626810285457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2491 % Double Excitation Contribution (+/-): 0.0631 % / 99.6878 % ||T1||/||T2|| : 0.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.030706 | | 2 2 | 5 1 | 59 | | -0.010750 | | 3 3 | 1 1 | 70 | | 0.030706 | | 3 3 | 5 1 | 74 | | 0.010750 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.009983 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- 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= 0.413907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2418055413 6.5798634891 2 0.2859103822 7.7800172587 3 0.3326935636 9.0530523841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895278041703037 @@ 2 2 -108.851173200865446 @@ 2 3 -108.804390019399932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5715 % Double Excitation Contribution : 94.4285 % ||T1||/||T2|| : 0.2429 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 | | 0.076371 | | 6 5 | 1 1 | 66 | | -0.214320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.235002 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718868 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.560322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.047208 Printed all double excitations greater than 0.194349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0329 % Double Excitation Contribution : 99.9671 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.006469 | | 1 2 | 7 1 | 37 | | -0.006535 | | 2 1 | 5 2 | 20 | | -0.010999 | | 4 3 | 1 1 | 58 | | -0.006469 | | 4 3 | 2 1 | 59 | | -0.006535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.484445 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.484445 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.484445 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.484445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.003626 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7585 % Double Excitation Contribution : 99.2415 % ||T1||/||T2|| : 0.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.023565 | | 2 1 | 1 2 | 16 | | -0.039441 | | 2 1 | 2 2 | 17 | | 0.018815 | | 6 5 | 1 1 | 66 | | 0.067703 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.433825 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.820880 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.219172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.017418 Printed all double excitations greater than 0.199240 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= 0.332694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246060 6.695622 2 0.289965 7.890359 3 0.336866 9.166599 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= 0.336866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245851 6.689959 2 0.289765 7.884895 3 0.336661 9.161006 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= 0.336661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245863 6.690261 2 0.289775 7.885166 3 0.336671 9.161282 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.800412651091378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8023 % Double Excitation Contribution : 94.1977 % ||T1||/||T2|| : 0.2482 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 | | 0.078495 | | 6 5 | 1 1 | 66 | | -0.218693 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.233671 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718522 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.559283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.048176 Printed all double excitations greater than 0.194111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0331 % Double Excitation Contribution : 99.9669 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.006498 | | 1 2 | 7 1 | 37 | | -0.006590 | | 2 1 | 5 2 | 20 | | -0.011007 | | 4 3 | 1 1 | 58 | | -0.006498 | | 4 3 | 2 1 | 59 | | -0.006590 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483948 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483948 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.483948 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.483948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.003638 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8097 % Double Excitation Contribution : 99.1903 % ||T1||/||T2|| : 0.0904 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 | | 0.024710 | | 2 1 | 1 2 | 16 | | -0.040316 | | 2 1 | 2 2 | 17 | | 0.018973 | | 6 5 | 1 1 | 66 | | 0.070397 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.431024 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821177 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.221270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.017997 Printed all double excitations greater than 0.199189 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= 0.289775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248167 6.752955 2 0.291980 7.945173 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= 0.291980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248062 6.750104 2 0.291878 7.942398 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= 0.291878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248067 6.750245 2 0.291882 7.942526 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.845201107116054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9299 % Double Excitation Contribution : 94.0701 % ||T1||/||T2|| : 0.2511 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 | | 0.079620 | | 6 5 | 1 1 | 66 | | -0.221081 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.232986 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718305 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.558697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.048703 Printed all double excitations greater than 0.193979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0332 % Double Excitation Contribution : 99.9668 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.006527 | | 1 2 | 7 1 | 37 | | -0.006619 | | 2 1 | 5 2 | 20 | | -0.011013 | | 4 3 | 1 1 | 58 | | -0.006527 | | 4 3 | 2 1 | 59 | | -0.006619 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483686 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483686 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.483686 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.483686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.003646 Printed all double excitations greater than 0.199967 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250130 6.806383 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250036 6.803828 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.887047507764507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0426 % Double Excitation Contribution : 93.9574 % ||T1||/||T2|| : 0.2536 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 | | 0.080606 | | 6 5 | 1 1 | 66 | | -0.223165 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.232375 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718155 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.558127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.049163 Printed all double excitations greater than 0.193863 ******************************************************************************* -------------------------- 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= 0.382526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1963579408 5.3431713711 2 0.2554812839 6.9519993754 3 0.2742975395 7.4640157341 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.940725642181974 @@ 2 2 -108.881602299103861 @@ 2 3 -108.862786043570239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0568 % Double Excitation Contribution (+/-): 2.7841 % / 95.1591 % ||T1||/||T2|| : 0.1449 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 | | -0.102258 | | 2 1 | 2 2 | 17 | | 0.043468 | | 2 1 | 3 2 | 18 | | 0.037211 | | 6 5 | 1 1 | 66 | | -0.075830 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206293 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639793 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.656509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.028683 Printed all double excitations greater than 0.197932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5182 % Double Excitation Contribution (+/-): 34.5205 % / 54.9613 % ||T1||/||T2|| : 0.3428 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 | | 0.315123 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.574456 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.589909 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.221552 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.348023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.064864 Printed all double excitations greater than 0.189190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1939 % Double Excitation Contribution (+/-): 0.1417 % / 99.6644 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.022015 | | 1 2 | 7 1 | 37 | | -0.010509 | | 1 2 | 9 1 | 39 | | 0.010155 | | 2 1 | 5 2 | 20 | | 0.021650 | | 4 3 | 1 1 | 58 | | -0.022012 | | 4 3 | 2 1 | 59 | | -0.010511 | | 4 3 | 3 1 | 60 | | -0.010155 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.488148 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.488123 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.488126 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.488124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.008807 Printed all double excitations greater than 0.199806 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= 0.274298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201849 5.492599 2 0.261853 7.125382 3 0.279812 7.614066 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= 0.279812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201584 5.485374 2 0.261553 7.117214 3 0.279546 7.606832 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= 0.279546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201597 5.485722 2 0.261566 7.117572 3 0.279559 7.607183 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.857524749967126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0216 % Double Excitation Contribution (+/-): 2.8218 % / 95.1566 % ||T1||/||T2|| : 0.1436 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 | | -0.105273 | | 2 1 | 2 2 | 17 | | 0.043778 | | 2 1 | 3 2 | 18 | | 0.037591 | | 6 5 | 1 1 | 66 | | -0.068437 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206108 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639773 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.028436 Printed all double excitations greater than 0.197968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1926 % Double Excitation Contribution (+/-): 34.1842 % / 54.6232 % ||T1||/||T2|| : 0.3550 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 | | 0.324941 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.571663 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.587591 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222534 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.066911 Printed all double excitations greater than 0.188475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1973 % Double Excitation Contribution (+/-): 0.1412 % / 99.6615 % ||T1||/||T2|| : 0.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 33 | | 0.022336 | | 1 2 | 7 1 | 37 | | -0.010553 | | 1 2 | 9 1 | 39 | | 0.010203 | | 2 1 | 5 2 | 20 | | 0.021690 | | 4 3 | 1 1 | 58 | | -0.022336 | | 4 3 | 2 1 | 59 | | -0.010554 | | 4 3 | 3 1 | 60 | | -0.010203 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.487905 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.487905 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.487905 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.487905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.008884 Printed all double excitations greater than 0.199803 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= 0.261566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202457 5.509132 2 0.262554 7.144450 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= 0.262554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202410 5.507860 2 0.262506 7.143144 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.874577852971441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0197 % Double Excitation Contribution (+/-): 2.8280 % / 95.1523 % ||T1||/||T2|| : 0.1436 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 | | -0.105785 | | 2 1 | 2 2 | 17 | | 0.043837 | | 2 1 | 3 2 | 18 | | 0.037655 | | 6 5 | 1 1 | 66 | | -0.067387 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206109 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639757 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.028423 Printed all double excitations greater than 0.197970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2926 % Double Excitation Contribution (+/-): 34.1358 % / 54.5716 % ||T1||/||T2|| : 0.3568 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 | | 0.326362 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.571258 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.587260 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222628 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.067209 Printed all double excitations greater than 0.188369 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205184 5.583330 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205059 5.579940 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205065 5.580092 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.932018987305597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0072 % Double Excitation Contribution (+/-): 2.8438 % / 95.1490 % ||T1||/||T2|| : 0.1431 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 | | -0.107207 | | 2 1 | 2 2 | 17 | | 0.043993 | | 2 1 | 3 2 | 18 | | 0.037839 | | 6 5 | 1 1 | 66 | | -0.063787 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206005 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639765 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.028335 Printed all double excitations greater than 0.197983 ******************************************************************************* -------------------------- 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= 0.435943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405869479 6.5467038753 2 0.2847505950 7.7484578446 3 0.3315013998 9.0206119558 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.896496635126439 @@ 3 2 -108.852332988028991 @@ 3 3 -108.805582183239125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5027 % Double Excitation Contribution : 94.4973 % ||T1||/||T2|| : 0.2413 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 | | 0.075710 | | 7 5 | 1 1 | 66 | | -0.213003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718973 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.235419 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.560607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.046916 Printed all double excitations greater than 0.194419 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 : 0.0328 % Double Excitation Contribution : 99.9672 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.006447 | | 1 3 | 7 1 | 45 | | -0.006519 | | 3 1 | 5 2 | 20 | | 0.010997 | | 4 2 | 1 1 | 31 | | 0.006448 | | 4 2 | 2 1 | 32 | | 0.006519 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.484588 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.484584 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.484584 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.484585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.003620 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7436 % Double Excitation Contribution : 99.2564 % ||T1||/||T2|| : 0.0866 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 | | 0.023193 | | 3 1 | 1 2 | 16 | | -0.039173 | | 3 1 | 2 2 | 17 | | 0.018780 | | 7 5 | 1 1 | 66 | | 0.066921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.434703 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.218535 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.820769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.017247 Printed all double excitations greater than 0.199255 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= 0.331501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246119 6.697245 2 0.290022 7.891904 3 0.336925 9.168198 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= 0.336925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245849 6.689888 2 0.289762 7.884819 3 0.336657 9.160914 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= 0.336657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245863 6.690281 2 0.289775 7.885171 3 0.336671 9.161273 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.800412984564744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8025 % Double Excitation Contribution : 94.1975 % ||T1||/||T2|| : 0.2482 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 | | 0.078498 | | 7 5 | 1 1 | 66 | | -0.218697 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718519 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.233670 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.559280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.048177 Printed all double excitations greater than 0.194111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0331 % Double Excitation Contribution : 99.9669 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.006497 | | 1 3 | 7 1 | 45 | | -0.006591 | | 3 1 | 5 2 | 20 | | 0.011008 | | 4 2 | 1 1 | 31 | | 0.006497 | | 4 2 | 2 1 | 32 | | 0.006591 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483943 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483943 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.483943 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.483943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.003638 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8097 % Double Excitation Contribution : 99.1903 % ||T1||/||T2|| : 0.0903 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 | | 0.024707 | | 3 1 | 1 2 | 16 | | -0.040318 | | 3 1 | 2 2 | 17 | | 0.018970 | | 7 5 | 1 1 | 66 | | 0.070394 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.431029 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.221268 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.017997 Printed all double excitations greater than 0.199189 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= 0.289775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248167 6.752955 2 0.291980 7.945172 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= 0.291980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248062 6.750104 2 0.291878 7.942398 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= 0.291878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248067 6.750245 2 0.291882 7.942526 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.845201109189517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9299 % Double Excitation Contribution : 94.0701 % ||T1||/||T2|| : 0.2511 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 | | 0.079620 | | 7 5 | 1 1 | 66 | | -0.221081 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718306 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.232986 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.558697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.048703 Printed all double excitations greater than 0.193980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0332 % Double Excitation Contribution : 99.9668 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 41 | | 0.006527 | | 1 3 | 7 1 | 45 | | -0.006619 | | 3 1 | 5 2 | 20 | | 0.011013 | | 4 2 | 1 1 | 31 | | 0.006527 | | 4 2 | 2 1 | 32 | | 0.006619 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483686 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483686 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.483686 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.483686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.003646 Printed all double excitations greater than 0.199967 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250130 6.806383 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250036 6.803828 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.887047508260650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0426 % Double Excitation Contribution : 93.9574 % ||T1||/||T2|| : 0.2536 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 | | 0.080606 | | 7 5 | 1 1 | 66 | | -0.223165 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718155 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.232375 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.558127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.049163 Printed all double excitations greater than 0.193863 ******************************************************************************* -------------------------- 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= 0.382525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1963579040 5.3431703691 2 0.2554813407 6.9520009203 3 0.3134755844 8.5301045669 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.940725679003720 @@ 3 2 -108.881602242327901 @@ 3 3 -108.823607998654055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0568 % Double Excitation Contribution (+/-): 2.7841 % / 95.1591 % ||T1||/||T2|| : 0.1449 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 | | -0.102258 | | 3 1 | 2 2 | 17 | | 0.043468 | | 3 1 | 3 2 | 18 | | 0.037211 | | 7 5 | 1 1 | 66 | | -0.075831 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639793 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206293 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.656509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.028683 Printed all double excitations greater than 0.197933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5182 % Double Excitation Contribution (+/-): 34.5204 % / 54.9614 % ||T1||/||T2|| : 0.3428 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 | | 0.315123 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.221553 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.589909 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.574455 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.348023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.064864 Printed all double excitations greater than 0.189190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0824 % Double Excitation Contribution (+/-): 4.4733 % / 93.4444 % ||T1||/||T2|| : 0.1458 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 | | -0.050559 | | 7 5 | 1 1 | 66 | | 0.128680 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.201716 | | 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.610856 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.592433 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.237937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.028861 Printed all double excitations greater than 0.197907 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= 0.313476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199931 5.440395 2 0.259633 7.064967 3 0.316051 8.600198 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= 0.316051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199802 5.436884 2 0.259485 7.060955 3 0.315957 8.597630 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.821126497381499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0318 % Double Excitation Contribution (+/-): 2.8098 % / 95.1584 % ||T1||/||T2|| : 0.1440 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 | | -0.104277 | | 3 1 | 2 2 | 17 | | 0.043665 | | 3 1 | 3 2 | 18 | | 0.037457 | | 7 5 | 1 1 | 66 | | -0.070895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639806 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206179 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.028508 Printed all double excitations greater than 0.197958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9547 % Double Excitation Contribution (+/-): 34.3043 % / 54.7410 % ||T1||/||T2|| : 0.3507 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 | | 0.321505 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222221 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.588402 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.572666 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.347009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.066196 Printed all double excitations greater than 0.188728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1797 % Double Excitation Contribution (+/-): 4.4819 % / 93.3384 % ||T1||/||T2|| : 0.1493 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 | | -0.049362 | | 7 5 | 1 1 | 66 | | 0.133117 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.616747 | | 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.595768 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.212150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.029528 Printed all double excitations greater than 0.197808 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= 0.259485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202555 5.511805 2 0.262668 7.147563 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= 0.262668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202404 5.507693 2 0.262497 7.142917 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= 0.262497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202412 5.507913 2 0.262506 7.143143 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.874577901745468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0180 % Double Excitation Contribution (+/-): 2.8288 % / 95.1532 % ||T1||/||T2|| : 0.1435 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 | | -0.105748 | | 3 1 | 2 2 | 17 | | 0.043828 | | 3 1 | 3 2 | 18 | | 0.037647 | | 7 5 | 1 1 | 66 | | -0.067336 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639781 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206075 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.028412 Printed all double excitations greater than 0.197972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2937 % Double Excitation Contribution (+/-): 34.1343 % / 54.5720 % ||T1||/||T2|| : 0.3568 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 | | 0.326386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222632 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.587253 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.571244 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.346216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.067212 Printed all double excitations greater than 0.188368 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205184 5.583328 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205059 5.579941 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205065 5.580092 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.932018955534787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0072 % Double Excitation Contribution (+/-): 2.8440 % / 95.1487 % ||T1||/||T2|| : 0.1431 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 | | -0.107208 | | 3 1 | 2 2 | 17 | | 0.043993 | | 3 1 | 3 2 | 18 | | 0.037840 | | 7 5 | 1 1 | 66 | | -0.063786 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639767 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206005 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.028335 Printed all double excitations greater than 0.197983 ******************************************************************************* -------------------------- 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= 0.357406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269550334 6.1757606133 2 0.2763196998 7.5190415155 3 0.2907774137 7.9124559245 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.910128549591036 @@ 4 2 -108.860763883251039 @@ 4 3 -108.846306169301315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011020 | | 2 3 | 11 1 | 42 | | 0.003498 | | 3 2 | 5 1 | 21 | | -0.011020 | | 3 2 | 11 1 | 27 | | -0.003498 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491595 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491595 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491595 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003273 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1303 % Double Excitation Contribution : 98.8697 % ||T1||/||T2|| : 0.1069 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 | | 0.065817 | | 2 3 | 2 1 | 33 | | -0.026438 | | 2 3 | 3 1 | 34 | | -0.021370 | | 3 2 | 1 1 | 17 | | 0.065817 | | 3 2 | 2 1 | 18 | | -0.026438 | | 3 2 | 3 1 | 19 | | -0.021370 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.291451 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.606464 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.606464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.021263 Printed all double excitations greater than 0.198867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6873 % Double Excitation Contribution : 99.3127 % ||T1||/||T2|| : 0.0832 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 | | 0.052910 | | 2 3 | 2 1 | 33 | | -0.019052 | | 3 2 | 1 1 | 17 | | 0.052910 | | 3 2 | 2 1 | 18 | | -0.019052 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.641081 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.242903 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.242903 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.641081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.016581 Printed all double excitations greater than 0.199311 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= 0.290777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229315 6.239990 2 0.279261 7.599073 3 0.293381 7.983312 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= 0.293381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229225 6.237532 2 0.279153 7.596137 3 0.293281 7.980593 Converged root to diff. 0.000100 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.843802179727589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011032 | | 2 3 | 11 1 | 42 | | 0.003498 | | 3 2 | 5 1 | 21 | | -0.011032 | | 3 2 | 11 1 | 27 | | -0.003498 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491584 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491584 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491584 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003277 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2250 % Double Excitation Contribution : 98.7750 % ||T1||/||T2|| : 0.1114 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 | | 0.068820 | | 2 3 | 2 1 | 33 | | -0.027235 | | 3 2 | 1 1 | 17 | | 0.068820 | | 3 2 | 2 1 | 18 | | -0.027235 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.288117 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.206597 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.602503 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.602503 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.206597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.022136 Printed all double excitations greater than 0.198771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6730 % Double Excitation Contribution : 99.3270 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.052444 | | 2 3 | 2 1 | 33 | | -0.018709 | | 3 2 | 1 1 | 17 | | 0.052444 | | 3 2 | 2 1 | 18 | | -0.018709 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.637201 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.254719 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.254719 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.637201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.016407 Printed all double excitations greater than 0.199326 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= 0.279153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229714 6.250843 2 0.279751 7.612415 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= 0.279751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229694 6.250284 2 0.279726 7.611737 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.857357371272386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011030 | | 2 3 | 11 1 | 42 | | 0.003498 | | 3 2 | 5 1 | 21 | | -0.011030 | | 3 2 | 11 1 | 27 | | -0.003498 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491582 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491582 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491582 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003276 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2449 % Double Excitation Contribution : 98.7551 % ||T1||/||T2|| : 0.1123 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 | | 0.069433 | | 2 3 | 2 1 | 33 | | -0.027402 | | 3 2 | 1 1 | 17 | | 0.069433 | | 3 2 | 2 1 | 18 | | -0.027402 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.287508 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.209288 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.601561 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.601561 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.209288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.022315 Printed all double excitations greater than 0.198751 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231371 6.295936 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231316 6.294427 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 -108.905767626761559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011042 | | 2 3 | 11 1 | 42 | | 0.003499 | | 3 2 | 5 1 | 21 | | -0.011042 | | 3 2 | 11 1 | 27 | | -0.003499 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491574 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491574 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491574 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003280 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= 0.369704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548767396 4.2144104661 2 0.2069743335 5.6320581114 3 0.3088551180 8.4043752817 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982206843443635 @@ 4 2 -108.930109249496070 @@ 4 3 -108.828228465007086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2533 % Double Excitation Contribution (+/-): 0.0636 % / 99.6830 % ||T1||/||T2|| : 0.0504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.031066 | | 2 3 | 5 1 | 36 | | 0.010716 | | 3 2 | 1 1 | 17 | | -0.031066 | | 3 2 | 5 1 | 21 | | 0.010716 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479458 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487455 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487455 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.010066 Printed all double excitations greater than 0.199747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7435 % Double Excitation Contribution (+/-): 0.2088 % / 99.0476 % ||T1||/||T2|| : 0.0865 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 | | 0.056955 | | 3 2 | 1 1 | 17 | | -0.056955 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.458526 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.502160 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.502160 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.458526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.017245 Printed all double excitations greater than 0.199255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7856 % Double Excitation Contribution (+/-): 11.3691 % / 85.8453 % ||T1||/||T2|| : 0.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.103422 | | 2 3 | 2 1 | 33 | | 0.044019 | | 3 2 | 1 1 | 17 | | 0.103422 | | 3 2 | 2 1 | 18 | | -0.044019 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.369426 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.424292 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.218027 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.350165 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.218027 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.350165 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.424292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.033380 Printed all double excitations greater than 0.197195 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= 0.308855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157238 4.278656 2 0.209699 5.706195 3 0.311581 8.478545 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= 0.311581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157134 4.275829 2 0.209580 5.702968 3 0.311462 8.475325 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= 0.311462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157138 4.275952 2 0.209585 5.703108 3 0.311467 8.475454 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 -108.825616381145579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2518 % Double Excitation Contribution (+/-): 0.0635 % / 99.6847 % ||T1||/||T2|| : 0.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.030936 | | 2 3 | 5 1 | 36 | | 0.010722 | | 3 2 | 1 1 | 17 | | -0.030936 | | 3 2 | 5 1 | 21 | | 0.010722 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479587 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487328 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487328 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.010035 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7410 % Double Excitation Contribution (+/-): 0.2039 % / 99.0551 % ||T1||/||T2|| : 0.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.056825 | | 3 2 | 1 1 | 17 | | -0.056825 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.459757 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.501281 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.501281 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.459757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.017216 Printed all double excitations greater than 0.199258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9639 % Double Excitation Contribution (+/-): 11.3599 % / 85.6762 % ||T1||/||T2|| : 0.1748 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 | | -0.107165 | | 2 3 | 2 1 | 33 | | 0.044772 | | 3 2 | 1 1 | 17 | | 0.107165 | | 3 2 | 2 1 | 18 | | -0.044772 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.364494 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.423295 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.217866 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.352715 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.217866 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.352715 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.423295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.034432 Printed all double excitations greater than 0.197014 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= 0.209585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160843 4.376749 2 0.213832 5.818658 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= 0.213832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160694 4.372708 2 0.213662 5.814034 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= 0.213662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160700 4.372871 2 0.213669 5.814218 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.923415004671597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2500 % Double Excitation Contribution (+/-): 0.0632 % / 99.6868 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.030782 | | 2 3 | 5 1 | 36 | | 0.010742 | | 3 2 | 1 1 | 17 | | -0.030782 | | 3 2 | 5 1 | 21 | | 0.010742 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479889 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487033 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487033 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7384 % Double Excitation Contribution (+/-): 0.1966 % / 99.0650 % ||T1||/||T2|| : 0.0862 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 | | 0.056675 | | 3 2 | 1 1 | 17 | | -0.056675 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.461667 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.499905 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.499905 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.461667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.017186 Printed all double excitations greater than 0.199260 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162517 4.422300 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162455 4.420628 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.974628500129768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2493 % Double Excitation Contribution (+/-): 0.0631 % / 99.6876 % ||T1||/||T2|| : 0.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.030714 | | 2 3 | 5 1 | 36 | | 0.010754 | | 3 2 | 1 1 | 17 | | -0.030714 | | 3 2 | 5 1 | 21 | | 0.010754 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479957 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486961 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486961 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.009985 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0265949391 0.7236851063 2 0.0925853585 2.5193757611 3 0.3445058214 9.3744802697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110488643914323 @@ 5 2 -109.044498224574767 @@ 5 3 -108.792577761593591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5267 % Double Excitation Contribution : 3.4733 % ||T1||/||T2|| : 5.2717 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 | | -0.675556 | | 7 3 | 1 1 | 73 | | -0.675556 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.038172 | | 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | -0.038172 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059391 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5916 % Double Excitation Contribution : 3.4084 % ||T1||/||T2|| : 5.3235 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 | | 0.693534 | | 7 3 | 1 1 | 73 | | -0.693534 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073376 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8180 % Double Excitation Contribution : 7.1820 % ||T1||/||T2|| : 3.5949 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 | | 0.927626 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.099743 | | 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.054252 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.053917 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.059658 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.059658 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.063900 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.063900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192684 Printed all double excitations greater than 0.053599 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= 0.344506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101844 2.771325 2 0.115236 3.135727 3 0.368095 10.016368 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= 0.368095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094348 2.567345 2 0.112772 3.068683 3 0.365242 9.938748 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= 0.365242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095283 2.592795 2 0.113077 3.076987 3 0.365590 9.948208 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= 0.365590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095180 2.589971 2 0.113041 3.076014 3 0.365552 9.947183 Converged root to diff. 0.000038 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.771531319023083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6151 % Double Excitation Contribution : 3.3849 % ||T1||/||T2|| : 5.3426 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 | | 0.279133 | | 6 2 | 1 1 | 57 | | -0.656240 | | 7 3 | 1 1 | 73 | | -0.656240 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061033 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4128 % Double Excitation Contribution : 3.5872 % ||T1||/||T2|| : 5.1843 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 | | 0.692555 | | 7 3 | 1 1 | 73 | | -0.692555 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073163 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 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 | | 0.906129 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.102840 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.054625 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.058671 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.055677 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.058671 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.055677 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.067961 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.067961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054319 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= 0.113041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134422 3.657809 2 0.154066 4.192337 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= 0.154066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131557 3.579841 2 0.146970 3.999256 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= 0.146970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132066 3.593710 2 0.148248 4.034038 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= 0.148248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131976 3.591241 2 0.148020 4.027822 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= 0.148020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131991 3.591669 2 0.148055 4.028792 Converged root to diff. -0.000036 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.989028196530370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1896 % Double Excitation Contribution : 3.8104 % ||T1||/||T2|| : 5.0243 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 | | 0.691375 | | 7 3 | 1 1 | 73 | | -0.691375 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.072667 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.072667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4624 % Double Excitation Contribution : 3.5376 % ||T1||/||T2|| : 5.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.390633 | | 6 2 | 1 1 | 57 | | -0.625079 | | 7 3 | 1 1 | 73 | | -0.625079 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060731 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133122 3.622444 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133046 3.620375 Converged root to diff. 0.000076 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.004037251102019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1746 % Double Excitation Contribution : 3.8254 % ||T1||/||T2|| : 5.0141 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 | | 0.691297 | | 7 3 | 1 1 | 73 | | -0.691297 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.072628 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.072628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039117 ******************************************************************************* -------------------------- 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= 0.229045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0185444888 0.5046212096 2 0.0690387590 1.8786401960 3 0.2167034271 5.8968002143 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.118539094232617 @@ 5 2 -109.068044824047689 @@ 5 3 -108.920380155936016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3408 % Double Excitation Contribution (+/-): 0.1503 % / 0.5089 % ||T1||/||T2|| : 12.2764 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 | | 0.692382 | | 7 3 | 1 1 | 73 | | 0.692382 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004050 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003747 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004050 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003747 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007705 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006722 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004266 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005054 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003418 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003546 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007705 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006722 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004266 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005054 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003418 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003546 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011144 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004081 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009660 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003864 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005806 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003467 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003369 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005577 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003720 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003669 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003669 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009660 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003864 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003864 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006735 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005024 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004621 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004307 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011144 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004081 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003720 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005806 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003467 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003369 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005577 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008140 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003339 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003581 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003348 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003581 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004876 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003832 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011612 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006609 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003675 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.007000 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011612 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007000 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003649 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003723 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003431 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004020 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003268 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014035 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003436 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005468 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006528 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004192 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004388 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003290 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003526 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005118 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011740 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003295 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005424 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003686 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011740 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005424 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005118 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006983 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004232 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008140 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011612 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004020 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003268 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003581 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003348 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004876 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003832 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007000 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003339 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011612 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006609 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003675 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.007000 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003723 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003431 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003649 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003581 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011740 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005424 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005118 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005468 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006528 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004192 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004388 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003290 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003526 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006983 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003686 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011740 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003295 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005424 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005118 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014035 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003436 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004232 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003864 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006735 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005024 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004621 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3677 % Double Excitation Contribution (+/-): 0.1034 % / 0.5289 % ||T1||/||T2|| : 12.5365 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 | | -0.700079 | | 7 3 | 1 1 | 73 | | 0.700079 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003521 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003521 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006833 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005805 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003940 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005268 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003689 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006833 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005805 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003940 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005268 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003689 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009286 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003487 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005839 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006652 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004648 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005606 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009568 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006435 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003491 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004849 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005713 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005263 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003648 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003648 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005787 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005839 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003333 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006652 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004648 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009568 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006435 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005713 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005263 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009286 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003487 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005606 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003491 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004849 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007135 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003344 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003267 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003689 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011443 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006468 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003631 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006911 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003822 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003350 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003831 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006605 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012960 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005344 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005059 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003641 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011457 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003199 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005319 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003538 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004080 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007135 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003831 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003267 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003689 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003344 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011443 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006468 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003631 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006911 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003822 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003350 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003538 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005344 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003641 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011457 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003199 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005319 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005059 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006605 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012960 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004080 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005740 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005619 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003801 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003200 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008646 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005699 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005521 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006156 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005740 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005619 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003801 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003200 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005787 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008646 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003333 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005699 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005521 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0172 % Double Excitation Contribution (+/-): 0.1461 % / 0.8368 % ||T1||/||T2|| : 10.0373 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 | | 0.950518 | | 5 1 | 2 2 | 30 | | -0.225597 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025427 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019828 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= 0.216703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018616 0.506577 2 0.069687 1.896270 3 0.217028 5.905621 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= 0.217028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018615 0.506538 2 0.069670 1.895826 3 0.217019 5.905398 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.920064176135611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3412 % Double Excitation Contribution (+/-): 0.1501 % / 0.5087 % ||T1||/||T2|| : 12.2795 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 | | 0.692329 | | 7 3 | 1 1 | 73 | | 0.692329 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004053 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003748 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004053 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003748 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007716 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006733 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004272 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005054 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003422 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003546 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007716 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006733 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004272 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005054 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003422 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003546 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011133 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004076 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009648 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003858 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005790 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003463 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003366 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005578 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003721 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003667 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003667 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009648 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003861 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003858 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006726 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005018 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004615 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004303 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011133 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004076 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003721 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005790 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003463 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003366 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005578 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008142 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003335 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003582 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003350 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003582 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004879 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003834 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011609 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006608 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003675 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006999 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011609 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006999 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003648 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003723 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003429 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004018 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003264 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014037 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003437 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005465 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006524 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004187 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004388 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003289 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003524 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005117 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011737 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003294 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005423 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003685 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011737 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005423 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005117 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006980 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004232 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008142 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011609 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004018 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003264 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003582 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003350 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004879 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003834 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006999 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003335 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011609 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006608 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003675 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006999 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003723 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003429 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003648 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003582 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011737 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005423 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005117 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005465 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006524 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004187 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004388 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003289 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003524 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006980 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003685 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011737 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003294 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005423 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005117 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014037 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003437 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004232 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003861 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006726 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005018 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004615 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3673 % Double Excitation Contribution (+/-): 0.1032 % / 0.5295 % ||T1||/||T2|| : 12.5325 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 | | -0.700059 | | 7 3 | 1 1 | 73 | | 0.700059 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003526 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003526 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006856 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005819 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003953 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005274 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003694 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006856 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005819 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003953 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005274 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003694 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009271 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003480 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005958 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006724 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004708 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005571 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009571 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006435 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003489 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004850 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005711 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005262 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003647 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003647 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005759 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005958 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003323 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006724 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004708 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009571 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006435 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005711 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005262 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009271 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003480 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005571 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003489 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004850 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007137 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003343 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003268 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003690 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011442 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006469 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003632 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006912 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003823 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003349 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003541 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003834 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006564 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012954 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005352 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005060 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003645 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011456 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003200 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005319 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003539 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004081 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007137 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003834 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003268 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003690 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003343 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011442 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006469 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003632 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006912 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003541 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003823 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003349 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003539 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005352 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003645 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011456 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003200 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005319 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005060 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006564 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012954 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004081 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005740 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005620 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003801 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003202 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008642 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005698 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005521 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006157 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005740 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005620 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003801 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003202 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005759 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008642 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003323 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005698 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005521 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0171 % Double Excitation Contribution (+/-): 0.1460 % / 0.8369 % ||T1||/||T2|| : 10.0367 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 | | 0.950448 | | 5 1 | 2 2 | 30 | | -0.225708 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025446 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019829 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= 0.069670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019400 0.527899 2 0.076436 2.079932 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= 0.076436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019358 0.526763 2 0.076167 2.072603 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= 0.076167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019359 0.526792 2 0.076178 2.072896 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.060906036346211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1487 % / 0.5059 % ||T1||/||T2|| : 12.3189 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 | | 0.691740 | | 7 3 | 1 1 | 73 | | 0.691740 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004102 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003757 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004102 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003757 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007842 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006806 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004324 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005072 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003448 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003549 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007842 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006806 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004324 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005072 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003448 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003549 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011073 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004039 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009583 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003820 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005528 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003396 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003344 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005593 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003741 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003642 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003642 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009583 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003831 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003820 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006620 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004962 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004570 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004276 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011073 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004039 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003741 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005528 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003396 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003344 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005593 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008153 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003299 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003594 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003360 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003594 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004911 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003855 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011562 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006586 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003666 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006987 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011562 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006987 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003632 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003702 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003392 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003987 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013907 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003410 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005407 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006481 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004163 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004368 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003264 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003518 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005110 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011695 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003289 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005413 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003676 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011695 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005413 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005110 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006951 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004228 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008153 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011562 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003987 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003594 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003360 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004911 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003855 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006987 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003299 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011562 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006586 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003666 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006987 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003702 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003392 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003632 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003594 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011695 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005413 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005110 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005407 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006481 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004163 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004368 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003264 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003518 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006951 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003676 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011695 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003289 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005413 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005110 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013907 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003410 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004228 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003831 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006620 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004962 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004570 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3629 % Double Excitation Contribution (+/-): 0.1009 % / 0.5363 % ||T1||/||T2|| : 12.4881 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 | | -0.699837 | | 7 3 | 1 1 | 73 | | 0.699837 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003582 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003582 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007088 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005949 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004079 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005344 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003737 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007088 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005949 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004079 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005344 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003737 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009161 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003425 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007151 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007425 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005279 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005148 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009616 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006430 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003477 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004857 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005706 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005243 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003627 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003627 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005433 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007151 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003217 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007425 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005279 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009616 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006430 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005706 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005243 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009161 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003425 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005148 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003477 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004857 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007153 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003345 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003275 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003695 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011425 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006472 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003637 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006914 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003831 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003347 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003501 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003856 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006107 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012972 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005424 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005063 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003686 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003483 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011435 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003214 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005317 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003544 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004089 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007153 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003856 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003275 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003695 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003345 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011425 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006472 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003637 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006914 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003501 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003831 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003347 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003544 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005424 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003483 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003686 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011435 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003214 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005317 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005063 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006107 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012972 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004089 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005741 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005620 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003804 | | 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003210 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008613 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005691 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005516 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006154 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005741 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005620 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003804 | | 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003210 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005433 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008613 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003217 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005691 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005516 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.019359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019635 0.534291 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.019635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019634 0.534263 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.117449788456938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1482 % / 0.5049 % ||T1||/||T2|| : 12.3340 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 | | 0.691542 | | 7 3 | 1 1 | 73 | | 0.691542 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004118 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003755 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004118 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003755 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007883 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006829 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004342 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005080 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003457 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003551 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007883 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006829 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004342 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005080 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003457 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003551 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011049 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004026 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009558 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003807 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005436 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003372 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003336 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005598 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003747 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003633 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003633 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009558 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003820 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003807 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006583 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004942 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004554 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004266 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011049 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004026 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003747 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005436 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003372 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003336 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005598 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008156 | | 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003287 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003596 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003362 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003596 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004919 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003860 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011545 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006577 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003663 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006983 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011545 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006983 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003627 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003695 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003378 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003977 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013858 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003400 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005385 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006466 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004155 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004358 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003256 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003515 | | 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005108 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011680 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003287 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005410 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003673 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011680 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005410 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005108 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006941 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004226 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008156 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011545 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003977 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003596 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003362 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004919 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003860 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006983 | | 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003287 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011545 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006577 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003663 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006983 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003695 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003378 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003627 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003596 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011680 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005410 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005108 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005385 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006466 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004155 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004358 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003256 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003515 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006941 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003673 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011680 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003287 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005410 | | 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005108 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013858 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003400 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004226 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003820 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006583 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004942 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004554 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003232 ******************************************************************************* -------------------------- 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= 0.536953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1217506883 3.3130047576 2 0.2301942495 6.2639041654 3 0.4709785002 12.8159769240 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.015332894715087 @@ 6 2 -108.906889333553053 @@ 6 3 -108.666105082815264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0164 % Double Excitation Contribution : 3.9836 % ||T1||/||T2|| : 4.9095 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 | | 0.974945 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061755 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.071942 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.039952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2613 % Double Excitation Contribution : 3.7387 % ||T1||/||T2|| : 5.0742 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 | | 0.963242 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054224 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054699 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.045666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3346 % Double Excitation Contribution : 64.6654 % ||T1||/||T2|| : 0.7392 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 | | -0.570857 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.595516 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.248862 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.368170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.118886 Printed all double excitations greater than 0.160830 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= 0.470979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127980 3.482519 2 0.236031 6.422721 3 0.475170 12.930047 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= 0.475170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127616 3.472597 2 0.235684 6.413275 3 0.474918 12.923173 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= 0.474918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127636 3.473164 2 0.235703 6.413815 3 0.474936 12.923673 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.662147316657908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8784 % Double Excitation Contribution : 4.1216 % ||T1||/||T2|| : 4.8231 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 | | 0.974115 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062587 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076082 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.041137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2354 % Double Excitation Contribution : 3.7646 % ||T1||/||T2|| : 5.0560 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 | | 0.962685 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.053913 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054868 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2919 % Double Excitation Contribution : 63.7081 % ||T1||/||T2|| : 0.7548 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 | | -0.578175 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.590545 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.244019 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.368020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.120486 Printed all double excitations greater than 0.159635 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= 0.235703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143786 3.912604 2 0.251583 6.845933 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= 0.251583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142938 3.889543 2 0.250726 6.822604 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= 0.250726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142982 3.890742 2 0.250771 6.823818 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.886312881095137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5041 % Double Excitation Contribution : 4.4959 % ||T1||/||T2|| : 4.6090 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 | | 0.971783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064505 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.086251 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.044811 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.044267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1609 % Double Excitation Contribution : 3.8391 % ||T1||/||T2|| : 5.0048 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 | | 0.961049 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052918 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.055013 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.044100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039187 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148280 4.034896 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148040 4.028385 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148051 4.028666 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.989032829465728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 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 | | 0.970974 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065025 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.089336 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.046773 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.045269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042984 ******************************************************************************* -------------------------- 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= 0.551857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0878448652 2.3903803788 2 0.1964873460 5.3466926637 3 0.4884839902 13.2923255377 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.049238717795461 @@ 6 2 -108.940596237054805 @@ 6 3 -108.648599592832753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9847 % Double Excitation Contribution (+/-): 0.1912 % / 0.8240 % ||T1||/||T2|| : 9.8741 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 | | 0.983379 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025699 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.026186 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.020624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0593 % Double Excitation Contribution (+/-): 0.1295 % / 0.8112 % ||T1||/||T2|| : 10.2615 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 | | 0.967043 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027717 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3467 % Double Excitation Contribution (+/-): 8.2489 % / 71.4044 % ||T1||/||T2|| : 0.5054 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 | | -0.147989 | | 5 2 | 2 1 | 34 | | -0.109585 | | 6 1 | 1 1 | 1 | | -0.391359 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.603383 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.234812 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.509691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.090215 Printed all double excitations greater than 0.178497 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= 0.488484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092923 2.528553 2 0.201180 5.474374 3 0.493490 13.428557 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= 0.493490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092556 2.518579 2 0.200836 5.465036 3 0.493119 13.418440 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= 0.493119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092583 2.519307 2 0.200861 5.465708 3 0.493149 13.419266 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.643934604704285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9730 % Double Excitation Contribution (+/-): 0.1874 % / 0.8396 % ||T1||/||T2|| : 9.8167 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 | | 0.983073 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025361 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027259 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.021270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0590 % Double Excitation Contribution (+/-): 0.1280 % / 0.8130 % ||T1||/||T2|| : 10.2603 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 | | 0.966576 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027545 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8252 % Double Excitation Contribution (+/-): 7.5641 % / 68.6107 % ||T1||/||T2|| : 0.5593 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 | | -0.149711 | | 5 2 | 2 1 | 34 | | -0.112171 | | 6 1 | 1 1 | 1 | | -0.433362 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.582313 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.224655 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.510826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.097622 Printed all double excitations greater than 0.174556 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= 0.200861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108547 2.953724 2 0.216348 5.887134 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= 0.216348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107909 2.936348 2 0.215710 5.869776 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= 0.215710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107935 2.937055 2 0.215736 5.870468 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.921347837809861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.1750 % / 0.8910 % ||T1||/||T2|| : 9.6335 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 | | 0.981978 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024150 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.030398 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1231 % / 0.8181 % ||T1||/||T2|| : 10.2585 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 | | 0.964871 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026839 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.019563 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112027 3.048403 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111887 3.044595 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111892 3.044726 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.025191971574870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9247 % Double Excitation Contribution (+/-): 0.1717 % / 0.9036 % ||T1||/||T2|| : 9.5916 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 | | 0.981660 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023800 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031089 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020739 ******************************************************************************* -------------------------- 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= 0.536953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1217506883 3.3130047576 2 0.2301942495 6.2639041654 3 0.4709785002 12.8159769240 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.015332894715087 @@ 7 2 -108.906889333553053 @@ 7 3 -108.666105082815278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0164 % Double Excitation Contribution : 3.9836 % ||T1||/||T2|| : 4.9095 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 | | 0.974945 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061755 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.071942 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.039952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2613 % Double Excitation Contribution : 3.7387 % ||T1||/||T2|| : 5.0742 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 | | 0.963242 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054224 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054699 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.045666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3346 % Double Excitation Contribution : 64.6654 % ||T1||/||T2|| : 0.7392 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 | | -0.570857 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.248862 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.595516 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.368170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.118886 Printed all double excitations greater than 0.160830 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= 0.470979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127980 3.482519 2 0.236031 6.422721 3 0.475170 12.930047 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= 0.475170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127616 3.472597 2 0.235684 6.413275 3 0.474918 12.923173 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= 0.474918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127636 3.473164 2 0.235703 6.413815 3 0.474936 12.923673 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.662147316657922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8784 % Double Excitation Contribution : 4.1216 % ||T1||/||T2|| : 4.8231 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 | | 0.974115 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062587 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076082 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2354 % Double Excitation Contribution : 3.7646 % ||T1||/||T2|| : 5.0560 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 | | 0.962685 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.053913 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054868 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2919 % Double Excitation Contribution : 63.7081 % ||T1||/||T2|| : 0.7548 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 | | -0.578175 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.244019 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.590545 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.368020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.120486 Printed all double excitations greater than 0.159635 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= 0.235703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143786 3.912604 2 0.251583 6.845933 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= 0.251583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142938 3.889543 2 0.250726 6.822604 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= 0.250726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142982 3.890742 2 0.250771 6.823818 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.886312881095151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5041 % Double Excitation Contribution : 4.4959 % ||T1||/||T2|| : 4.6090 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 | | 0.971783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064505 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.044811 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.086251 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.044267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1609 % Double Excitation Contribution : 3.8391 % ||T1||/||T2|| : 5.0048 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 | | 0.961049 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052918 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.055013 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.044100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039187 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148280 4.034896 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148040 4.028385 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148051 4.028666 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.989032829465742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 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 | | 0.970974 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065025 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.046773 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.089336 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.045269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042984 ******************************************************************************* -------------------------- 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= 0.551857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0878448652 2.3903803788 2 0.1964873460 5.3466926637 3 0.4884839902 13.2923255377 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.049238717795475 @@ 7 2 -108.940596237054820 @@ 7 3 -108.648599592832753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9847 % Double Excitation Contribution (+/-): 0.1912 % / 0.8240 % ||T1||/||T2|| : 9.8741 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 | | 0.983379 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025699 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.026186 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.020624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0593 % Double Excitation Contribution (+/-): 0.1295 % / 0.8112 % ||T1||/||T2|| : 10.2615 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 | | 0.967043 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027717 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3467 % Double Excitation Contribution (+/-): 8.2489 % / 71.4044 % ||T1||/||T2|| : 0.5054 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 | | -0.147989 | | 5 3 | 2 1 | 42 | | -0.109585 | | 7 1 | 1 1 | 1 | | -0.391359 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.234812 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.603383 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.509691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.090215 Printed all double excitations greater than 0.178497 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= 0.488484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092923 2.528553 2 0.201180 5.474374 3 0.493490 13.428557 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= 0.493490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092556 2.518579 2 0.200836 5.465036 3 0.493119 13.418440 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= 0.493119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092583 2.519307 2 0.200861 5.465708 3 0.493149 13.419266 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.643934604704299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9730 % Double Excitation Contribution (+/-): 0.1874 % / 0.8396 % ||T1||/||T2|| : 9.8167 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 | | 0.983073 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025361 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027259 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.021270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0590 % Double Excitation Contribution (+/-): 0.1280 % / 0.8130 % ||T1||/||T2|| : 10.2603 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 | | 0.966576 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027545 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8252 % Double Excitation Contribution (+/-): 7.5641 % / 68.6107 % ||T1||/||T2|| : 0.5593 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 | | -0.149711 | | 5 3 | 2 1 | 42 | | -0.112171 | | 7 1 | 1 1 | 1 | | -0.433362 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.224655 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.582313 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.510826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.097622 Printed all double excitations greater than 0.174556 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= 0.200861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108547 2.953724 2 0.216348 5.887134 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= 0.216348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107909 2.936348 2 0.215710 5.869776 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= 0.215710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107935 2.937055 2 0.215736 5.870468 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.921347837809876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.1750 % / 0.8910 % ||T1||/||T2|| : 9.6335 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 | | 0.981978 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024150 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.030398 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1231 % / 0.8181 % ||T1||/||T2|| : 10.2585 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 | | 0.964871 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026839 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.019563 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112027 3.048403 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111887 3.044595 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111892 3.044726 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.025191971574884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9247 % Double Excitation Contribution (+/-): 0.1717 % / 0.9036 % ||T1||/||T2|| : 9.5916 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 | | 0.981660 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023800 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031089 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020739 ******************************************************************************* -------------------------- 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= 0.675374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0362235469 0.9856928517 2 0.0639939363 1.7413635881 3 0.6160823457 16.7644534140 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.100860036145306 @@ 8 2 -109.073089646718046 @@ 8 3 -108.521001237324413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8642 % Double Excitation Contribution : 2.1358 % ||T1||/||T2|| : 6.7691 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 | | 0.697877 | | 7 2 | 1 1 | 17 | | -0.697877 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006565 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006565 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007150 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007150 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010693 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007234 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006277 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010976 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008355 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006327 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010976 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011607 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006002 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | 0.005849 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009096 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006406 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.005973 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010976 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011607 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006002 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | -0.005849 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008355 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006327 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009096 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006406 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.005973 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010693 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007234 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006277 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010976 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013443 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021294 | | 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006039 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007169 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006263 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013228 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021294 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013228 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006852 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007843 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006772 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006039 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.005932 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.005932 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.005894 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022001 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | -0.005894 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022001 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010434 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009735 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009735 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010434 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007601 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013443 | | 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006039 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006039 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007169 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006263 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021294 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013228 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021294 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013228 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007843 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006772 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006852 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022001 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.005894 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.005932 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | 0.005894 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.005932 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022001 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010434 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009735 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010434 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009735 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007601 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010693 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007234 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010976 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.012720 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008412 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013354 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008492 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006563 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007239 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006755 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008436 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010976 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.021977 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007270 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011607 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007149 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006628 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009005 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006277 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006002 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.005849 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.014504 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012613 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006821 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010693 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007234 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010976 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.014504 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008492 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012613 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008412 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008436 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010976 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.021977 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007270 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011607 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007149 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006628 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006277 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006002 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.005849 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.012720 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013354 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006755 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006821 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006563 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009005 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.005846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7202 % Double Excitation Contribution : 3.2798 % ||T1||/||T2|| : 5.4304 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 | | 0.694363 | | 7 2 | 1 1 | 17 | | 0.694363 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073236 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1885 % Double Excitation Contribution : 28.8115 % ||T1||/||T2|| : 1.5719 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 | | 0.592143 | | 7 2 | 2 1 | 18 | | 0.592137 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.201344 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.132864 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.201345 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.132863 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.217427 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.217428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.168747 Printed all double excitations greater than 0.107353 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= 0.616082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050424 1.372099 2 0.076850 2.091199 3 0.619899 16.868299 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= 0.619899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049589 1.349393 2 0.076093 2.070596 3 0.619663 16.861897 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= 0.619663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049639 1.350753 2 0.076139 2.071844 3 0.619677 16.862264 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.517406771641149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8675 % Double Excitation Contribution : 2.1325 % ||T1||/||T2|| : 6.7745 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 | | 0.697721 | | 7 2 | 1 1 | 17 | | -0.697721 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007007 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007007 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007307 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007307 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010757 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007263 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006309 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.007588 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010883 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008623 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006428 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.006051 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010883 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011675 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006017 | | 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | 0.005875 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009487 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006525 | | 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006037 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.007588 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010883 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011675 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006017 | | 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | -0.005875 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008623 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006428 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009487 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006525 | | 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006037 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010757 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007263 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006309 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.006051 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010883 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013544 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021414 | | 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006070 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007213 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006279 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013282 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021414 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013282 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006893 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007777 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006686 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006070 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006165 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006154 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006154 | | 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.005889 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022113 | | 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | -0.005889 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022113 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010472 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009782 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009782 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010472 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007638 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013544 | | 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006070 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006070 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007213 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006279 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021414 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013282 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021414 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013282 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007777 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006686 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006893 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022113 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006165 | | 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.005889 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006154 | | 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | 0.005889 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006154 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022113 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010472 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009782 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010472 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009782 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007638 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010757 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007263 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010883 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009273 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008439 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013672 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008536 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006574 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007361 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006768 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008096 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010883 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.020786 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006939 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011675 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007148 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006667 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009062 | | 7 1 2 1 | 13 17 1 2 | 29 44 | 22093 | 0.005856 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006309 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006017 | | 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.005875 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.011763 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012808 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006907 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010757 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007263 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010883 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.011763 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008536 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012808 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008439 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008096 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010883 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.020786 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006939 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011675 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007148 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006667 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006309 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006017 | | 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.005875 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009273 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013672 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006768 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006907 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006574 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009062 | | 7 3 2 3 | 13 7 1 1 | 29 76 | 23885 | -0.005856 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.005841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6834 % Double Excitation Contribution : 3.3166 % ||T1||/||T2|| : 5.3992 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 | | 0.694088 | | 7 2 | 1 1 | 17 | | 0.694088 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073352 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2726 % Double Excitation Contribution : 28.7274 % ||T1||/||T2|| : 1.5751 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 | | 0.592315 | | 7 2 | 2 1 | 18 | | 0.592313 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.203328 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.132133 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.203328 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.132133 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.216882 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.216883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.168846 Printed all double excitations greater than 0.107196 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= 0.076139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115165 3.133795 2 0.136846 3.723762 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= 0.136846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110861 3.016671 2 0.132782 3.613194 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= 0.132782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111157 3.024746 2 0.133067 3.620938 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= 0.133067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111141 3.024288 2 0.133048 3.620417 Converged root to diff. 0.000019 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.004035710675637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5382 % Double Excitation Contribution : 2.4618 % ||T1||/||T2|| : 6.2944 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 | | 0.695487 | | 7 2 | 1 1 | 17 | | -0.695487 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008365 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009192 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008365 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009192 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008199 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008199 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010975 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007362 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006445 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.024000 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010662 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011008 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010512 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009850 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006898 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.018152 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014401 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010841 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010512 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011904 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011349 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007093 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.024000 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010662 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011008 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010512 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011904 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009850 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006898 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011349 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007093 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010975 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007362 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006445 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.018152 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014401 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010841 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010512 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013965 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021838 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007399 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006327 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013491 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021838 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013491 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.007016 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007338 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.008048 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007163 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007163 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022491 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022491 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010609 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009968 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009968 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010609 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007783 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013965 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007399 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006327 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021838 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013491 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021838 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013491 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007338 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.007016 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022491 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.008048 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007163 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007163 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022491 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010609 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009968 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010609 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009968 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007783 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010975 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007362 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010512 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007255 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006908 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008458 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015007 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008652 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006550 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007833 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006759 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010512 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014548 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011904 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007056 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006753 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009296 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006445 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010647 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013508 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007200 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010975 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007362 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010512 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010647 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008652 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013508 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008458 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010512 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014548 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011904 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007056 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006753 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006445 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007255 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006908 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015007 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006759 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007200 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006550 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009296 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1755 % Double Excitation Contribution : 3.8245 % ||T1||/||T2|| : 5.0147 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 | | 0.691302 | | 7 2 | 1 1 | 17 | | 0.691302 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072629 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039113 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112735 3.067679 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112623 3.064616 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112630 3.064827 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.024453263317611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5233 % Double Excitation Contribution : 2.4767 % ||T1||/||T2|| : 6.2751 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 | | 0.695399 | | 7 2 | 1 1 | 17 | | -0.695399 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008453 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009242 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008453 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009242 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008223 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008223 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010978 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007364 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006447 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.024401 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011180 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010504 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009880 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006909 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.018466 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014589 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010992 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010504 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011907 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011397 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007106 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.024401 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011180 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010504 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011907 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009880 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006909 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011397 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007106 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010978 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007364 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006447 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.018466 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014589 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010992 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010504 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013973 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021843 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007403 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006327 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013495 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021843 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013495 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.007017 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007321 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.008099 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007188 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007188 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022495 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022495 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010611 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009972 | | 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009972 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010611 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007785 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013973 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007403 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006327 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021843 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013495 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021843 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013495 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007321 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.007017 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022495 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.008099 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007188 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007188 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022495 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010611 | | 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009972 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010611 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009972 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007785 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010978 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007364 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010504 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007674 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007127 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008455 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015038 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008652 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006547 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007843 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006756 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010504 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014380 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011907 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007050 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006752 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009300 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006447 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010844 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013520 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007204 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010978 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007364 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010504 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010844 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008652 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013520 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008455 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010504 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014380 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011907 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007050 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006752 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006447 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007674 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007127 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015038 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006756 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007204 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006547 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009300 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.006295 ******************************************************************************* -------------------------- 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= 0.678976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0279170772 0.7596623137 2 0.0592044161 1.6110341132 3 0.5932426556 16.1429538308 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.109166505830856 @@ 8 2 -109.077879166938075 @@ 8 3 -108.543840927447391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.1194 % / 0.5021 % ||T1||/||T2|| : 12.6458 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 | | 0.701167 | | 7 2 | 1 1 | 17 | | 0.701167 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003264 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003264 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005405 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004958 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005405 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004958 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004867 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003429 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004867 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003429 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005238 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003588 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.008202 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.003382 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003858 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005238 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003588 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007634 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.008202 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003966 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003382 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003718 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003858 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006995 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011404 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003641 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003644 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006860 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003294 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006399 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003582 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003752 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003328 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003720 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003216 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009275 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012565 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004839 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003337 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003491 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004030 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005502 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003441 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011443 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005302 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005014 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004000 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006995 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003294 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003216 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003644 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006399 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003582 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011404 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006860 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003720 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003752 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003328 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003641 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011443 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004839 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003337 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003441 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004030 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003491 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005502 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005302 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005014 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.009275 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012565 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004000 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005685 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005561 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003766 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006966 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004287 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003934 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003505 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003526 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005772 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.008126 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003293 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006110 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003717 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003503 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004775 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.010225 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003804 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005685 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005561 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003766 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003718 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005772 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.010225 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004287 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003804 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003526 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.008126 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003293 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006110 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003717 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003503 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007634 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003966 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006966 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003505 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004775 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9447 % Double Excitation Contribution (+/-): 0.1335 % / 0.9218 % ||T1||/||T2|| : 9.6830 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 | | 0.700964 | | 7 2 | 1 1 | 17 | | -0.700964 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.038111 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.038111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2996 % Double Excitation Contribution (+/-): 0.8639 % / 94.8366 % ||T1||/||T2|| : 0.2120 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 | | -0.104822 | | 7 2 | 2 1 | 18 | | -0.104822 | | 8 1 | 1 2 | 9 | | -0.129388 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.665365 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.665365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.041471 Printed all double excitations greater than 0.195653 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= 0.593243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039918 1.086211 2 0.070995 1.931863 3 0.599675 16.317979 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= 0.599675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039125 1.064647 2 0.070209 1.910474 3 0.599217 16.305512 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= 0.599217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039179 1.066111 2 0.070262 1.911934 3 0.599248 16.306379 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.537835179232275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3794 % Double Excitation Contribution (+/-): 0.1148 % / 0.5058 % ||T1||/||T2|| : 12.6546 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 | | 0.700921 | | 7 2 | 1 1 | 17 | | 0.700921 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003323 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003323 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005777 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005183 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003351 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005777 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005183 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003351 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004968 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003496 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004968 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003496 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005332 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003619 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009224 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004022 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004353 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005332 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003619 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007152 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.009224 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003795 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004022 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003572 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004353 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007037 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011431 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003700 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003658 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006877 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003313 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006422 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003597 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003774 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003338 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003680 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003230 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.008593 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012701 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004975 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003426 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003506 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003785 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005513 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003454 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011463 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005310 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005029 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004025 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007037 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003313 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003230 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003658 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006422 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003597 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011431 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006877 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003680 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003774 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003338 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003700 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011463 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004975 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003426 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003454 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003785 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003506 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005513 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005310 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005029 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.008593 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012701 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004025 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005706 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005584 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003778 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007019 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004274 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003963 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003503 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003382 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005748 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.007476 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006130 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003705 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003509 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004798 | | 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003161 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.009119 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003846 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005706 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005584 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003778 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003572 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005748 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.009119 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004274 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003846 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003382 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007476 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006130 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003705 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003509 | | 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003161 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007152 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003795 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007019 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003503 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004798 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9423 % Double Excitation Contribution (+/-): 0.1291 % / 0.9286 % ||T1||/||T2|| : 9.6719 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 | | 0.700737 | | 7 2 | 1 1 | 17 | | -0.700737 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.037928 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.037928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5423 % Double Excitation Contribution (+/-): 0.8627 % / 94.5950 % ||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 | | +=============================================================================+ | 6 3 | 2 1 | 34 | | -0.108995 | | 7 2 | 2 1 | 18 | | -0.108995 | | 8 1 | 1 2 | 9 | | -0.131401 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.663865 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.663865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.042625 Printed all double excitations greater than 0.195405 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= 0.070262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076413 2.079301 2 0.108241 2.945386 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= 0.108241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074818 2.035902 2 0.106562 2.899699 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= 0.106562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074888 2.037819 2 0.106635 2.901696 Converged root to diff. -0.000073 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.030448196358535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3637 % Double Excitation Contribution (+/-): 0.1013 % / 0.5350 % ||T1||/||T2|| : 12.4961 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 | | 0.699884 | | 7 2 | 1 1 | 17 | | 0.699884 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003573 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003573 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.007045 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005923 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004053 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.007045 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005923 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004053 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005332 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003729 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005332 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003729 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003879 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003608 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005569 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003695 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012226 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005890 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005823 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003879 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003608 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005569 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003695 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005499 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012226 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003241 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005890 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005823 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007150 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011430 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003853 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003694 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006914 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003345 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006472 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003637 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003829 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003348 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003508 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003274 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006198 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012974 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005411 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003679 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003543 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005517 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003211 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003482 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011440 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005318 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005063 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004087 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007150 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003345 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003274 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003694 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006472 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003637 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011430 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006914 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003508 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003829 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003348 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003853 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011440 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005411 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003679 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003482 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003543 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005517 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003211 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005318 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005063 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006198 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012974 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004087 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005741 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005621 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003803 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003311 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007063 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004181 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003994 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003464 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005692 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005230 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006155 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003631 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003480 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004855 | | 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003208 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005588 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003911 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005741 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005621 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003803 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005692 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005588 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004181 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003911 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005230 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006155 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003631 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003480 | | 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003208 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005499 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003311 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003241 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007063 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003464 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004855 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9268 % Double Excitation Contribution (+/-): 0.1161 % / 0.9571 % ||T1||/||T2|| : 9.6011 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 | | 0.699798 | | 7 2 | 1 1 | 17 | | -0.699798 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.036667 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.036667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020719 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.074888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076226 2.074212 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.076226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076172 2.072759 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.060911103828246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3628 % Double Excitation Contribution (+/-): 0.1009 % / 0.5363 % ||T1||/||T2|| : 12.4870 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 | | 0.699837 | | 7 2 | 1 1 | 17 | | 0.699837 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003581 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003581 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.007090 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005953 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004081 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.007090 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005953 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004081 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005344 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003738 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005344 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003738 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003996 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003686 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005570 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003695 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012320 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005956 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005877 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003996 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003686 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005570 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003695 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005441 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012320 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003219 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005956 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005877 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007153 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011426 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003855 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003695 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006915 | | 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003345 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006473 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003638 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003831 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003347 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003504 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003276 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006109 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012969 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005427 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003683 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003544 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005517 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003214 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003483 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011436 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005318 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005064 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004090 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007153 | | 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003345 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003276 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003695 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006473 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003638 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011426 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006915 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003504 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003831 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003347 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003855 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011436 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005427 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003683 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003483 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003544 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005517 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003214 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005318 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005064 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006109 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012969 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004090 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005741 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005620 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003804 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003445 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007057 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004175 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003990 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003461 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005691 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005152 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006155 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003627 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003476 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004857 | | 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003210 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005453 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003909 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005741 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005620 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003804 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005691 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005453 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004175 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003909 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005152 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006155 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003627 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003476 | | 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003210 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005441 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003445 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003219 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007057 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003461 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004857 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5216260650 Total MP2 energy: -109.2330609823 Total CC2 energy: -109.3066098357 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5428125 | 14.77068 | 119133.571 | 89.43 | | ^1Ag | 2 | 0.5628839 | 15.31685 | 123538.729 | 79.28 | | ^1Ag | 3 | 0.6015203 | 16.36820 | 132018.445 | 62.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5103195 | 13.88650 | 112002.187 | 94.75 | | ^3Ag | 2 | 0.5395911 | 14.68302 | 118426.553 | 95.90 | | ^3Ag | 3 | 0.6149310 | 16.73312 | 134961.752 | 90.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4459806 | 12.13575 | 97881.420 | 72.45 | | ^1B3u | 2 | 0.5824953 | 15.85050 | 127842.939 | 93.87 | | ^1B3u | 3 | 0.6323050 | 17.20589 | 138774.902 | 89.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4033351 | 10.97531 | 88521.819 | 93.31 | | ^3B3u | 2 | 0.5665798 | 15.41742 | 124349.881 | 98.02 | | ^3B3u | 3 | 0.6179518 | 16.81532 | 135624.747 | 94.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4459807 | 12.13575 | 97881.451 | 72.45 | | ^1B2u | 2 | 0.5824953 | 15.85050 | 127842.946 | 93.87 | | ^1B2u | 3 | 0.6323053 | 17.20590 | 138774.969 | 89.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4033333 | 10.97526 | 88521.432 | 93.31 | | ^3B2u | 2 | 0.5665796 | 15.41741 | 124349.841 | 98.02 | | ^3B2u | 3 | 0.6179531 | 16.81536 | 135625.030 | 94.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6156869 | 16.75369 | 135127.653 | 61.05 | | ^1B1g | 2 | 0.6242358 | 16.98632 | 137003.931 | 62.37 | | ^1B1g | 3 | 0.7768448 | 21.13902 | 170497.717 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6212280 | 16.90447 | 136343.792 | 88.14 | | ^3B1g | 2 | 0.6233375 | 16.96188 | 136806.766 | 86.01 | | ^3B1g | 3 | 0.7773753 | 21.15346 | 170614.154 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3010885 | 8.19304 | 66081.289 | 96.36 | | ^1B1u | 2 | 0.3428160 | 9.32850 | 75239.424 | 95.04 | | ^1B1u | 3 | 0.4379631 | 11.91758 | 96121.792 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1742148 | 4.74063 | 38235.734 | 99.18 | | ^3B1u | 2 | 0.2247518 | 6.11581 | 49327.316 | 99.13 | | ^3B1u | 3 | 0.3224894 | 8.77538 | 70778.234 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2573494 | 7.00283 | 56481.655 | 93.13 | | ^1B2g | 2 | 0.4053858 | 11.03111 | 88971.896 | 96.72 | | ^1B2g | 3 | 0.6236707 | 16.97094 | 136879.906 | 79.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2235787 | 6.08388 | 49069.844 | 98.09 | | ^3B2g | 2 | 0.3638228 | 9.90012 | 79849.883 | 99.05 | | ^3B2g | 3 | 0.6168824 | 16.78622 | 135390.029 | 95.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2573494 | 7.00283 | 56481.655 | 93.13 | | ^1B3g | 2 | 0.4053858 | 11.03111 | 88971.896 | 96.72 | | ^1B3g | 3 | 0.6236707 | 16.97094 | 136879.906 | 79.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2235787 | 6.08388 | 49069.844 | 98.09 | | ^3B3g | 2 | 0.3638228 | 9.90012 | 79849.883 | 99.05 | | ^3B3g | 3 | 0.6168824 | 16.78622 | 135390.029 | 95.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2687814 | 7.31391 | 58990.702 | 96.97 | | ^1Au | 2 | 0.3010887 | 8.19304 | 66081.334 | 96.36 | | ^1Au | 3 | 0.7517286 | 20.45557 | 164985.345 | 90.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2247491 | 6.11574 | 49326.734 | 99.13 | | ^3Au | 2 | 0.2653885 | 7.22159 | 58246.050 | 98.87 | | ^3Au | 3 | 0.7500654 | 20.41032 | 164620.325 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7637973408 2 ^1Ag -108.7437259650 3 ^1Ag -108.7050895336 1 ^3Ag -108.7962903164 2 ^3Ag -108.7670187505 3 ^3Ag -108.6916788418 1 ^1B3u -108.8606292681 2 ^1B3u -108.7241145392 3 ^1B3u -108.6743048528 1 ^3B3u -108.9032747494 2 ^3B3u -108.7400300828 3 ^3B3u -108.6886580123 1 ^1B2u -108.8606291278 2 ^1B2u -108.7241145071 3 ^1B2u -108.6743045457 1 ^3B2u -108.9032765086 2 ^3B2u -108.7400302655 3 ^3B2u -108.6886567239 1 ^1B1g -108.6909229410 2 ^1B1g -108.6823739902 3 ^1B1g -108.5297650706 1 ^3B1g -108.6853818027 2 ^3B1g -108.6832723372 3 ^3B1g -108.5292345434 1 ^1B1u -109.0055213252 2 ^1B1u -108.9637937922 3 ^1B1u -108.8686467204 1 ^3B1u -109.1323950131 2 ^3B1u -109.0818580437 3 ^3B1u -108.9841204680 1 ^1B2g -109.0492604755 2 ^1B2g -108.9012240452 3 ^1B2g -108.6829390888 1 ^3B2g -109.0830311714 2 ^3B2g -108.9427869935 3 ^3B2g -108.6897274663 1 ^1B3g -109.0492604755 2 ^1B3g -108.9012240452 3 ^1B3g -108.6829390888 1 ^3B3g -109.0830311714 2 ^3B3g -108.9427869935 3 ^3B3g -108.6897274663 1 ^1Au -109.0378284158 2 ^1Au -109.0055211232 3 ^1Au -108.5548812845 1 ^3Au -109.0818606972 2 ^3Au -109.0412213034 3 ^3Au -108.5565444395 Total SCF energy: -108.5216260650 Total RSTAR energy: -109.3066098357 Total CCSD energy: -109.0641916471 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2148948 | 5.84758 | 47163.952 | 1.17 | | ^1Ag | 2 | 0.2800201 | 7.61973 | 61457.297 | 0.04 | | ^1Ag | 3 | 0.3417465 | 9.29940 | 75004.684 | 6.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3791249 | 10.31651 | 83208.290 | 5.60 | | ^3Ag | 2 | 0.4064043 | 11.05882 | 89195.438 | 5.03 | | ^3Ag | 3 | 0.5093695 | 13.86065 | 111793.684 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3248424 | 8.83941 | 71294.658 | 13.22 | | ^1B3u | 2 | 0.3614927 | 9.83672 | 79338.466 | 0.04 | | ^1B3u | 3 | 0.4139068 | 11.26298 | 90842.043 | 5.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2825420 | 7.68836 | 62010.804 | 2.23 | | ^3B3u | 2 | 0.3401659 | 9.25639 | 74657.786 | 41.55 | | ^3B3u | 3 | 0.3825255 | 10.40905 | 83954.651 | 44.57 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3248425 | 8.83941 | 71294.678 | 13.22 | | ^1B2u | 2 | 0.4139067 | 11.26297 | 90842.018 | 5.28 | | ^1B2u | 3 | 0.4359431 | 11.86262 | 95678.450 | 21.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2825420 | 7.68836 | 62010.803 | 2.23 | | ^3B2u | 2 | 0.3401659 | 9.25639 | 74657.786 | 41.55 | | ^3B2u | 3 | 0.3825255 | 10.40905 | 83954.640 | 44.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2800201 | 7.61973 | 61457.301 | 0.03 | | ^1B1g | 2 | 0.3417480 | 9.29944 | 75005.013 | 3.85 | | ^1B1g | 3 | 0.3574056 | 9.72550 | 78441.469 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2157193 | 5.87002 | 47344.915 | 0.23 | | ^3B1g | 2 | 0.2768111 | 7.53241 | 60753.019 | 0.82 | | ^3B1g | 3 | 0.3697038 | 10.06015 | 81140.613 | 8.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1741945 | 4.74007 | 38231.274 | 94.19 | | ^1B1u | 2 | 0.2521743 | 6.86201 | 55345.871 | 94.63 | | ^1B1u | 3 | 0.5257106 | 14.30531 | 115380.147 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0036490 | 0.09929 | 800.865 | 99.43 | | ^3B1u | 2 | 0.0878043 | 2.38928 | 19270.824 | 99.27 | | ^3B1u | 3 | 0.2290446 | 6.23262 | 50269.488 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1713128 | 4.66166 | 37598.821 | 94.51 | | ^1B2g | 2 | 0.2834806 | 7.71390 | 62216.790 | 95.66 | | ^1B2g | 3 | 0.5369527 | 14.61123 | 117847.485 | 55.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1253826 | 3.41183 | 27518.299 | 98.86 | | ^3B2g | 2 | 0.2362581 | 6.42891 | 51852.653 | 99.02 | | ^3B2g | 3 | 0.5518575 | 15.01681 | 121118.719 | 90.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1713128 | 4.66166 | 37598.821 | 94.51 | | ^1B3g | 2 | 0.2834806 | 7.71390 | 62216.790 | 95.66 | | ^1B3g | 3 | 0.5369527 | 14.61123 | 117847.485 | 55.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1253826 | 3.41183 | 27518.299 | 98.86 | | ^3B3g | 2 | 0.2362581 | 6.42891 | 51852.653 | 99.02 | | ^3B3g | 3 | 0.5518575 | 15.01681 | 121118.719 | 90.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1504654 | 4.09437 | 33023.334 | 96.02 | | ^1Au | 2 | 0.1741949 | 4.74008 | 38231.363 | 94.19 | | ^1Au | 3 | 0.6753743 | 18.37787 | 148227.533 | 79.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0878045 | 2.38928 | 19270.850 | 99.27 | | ^3Au | 2 | 0.1294662 | 3.52295 | 28414.549 | 98.82 | | ^3Au | 3 | 0.6789761 | 18.47588 | 149018.035 | 92.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8492968657 2 ^1Ag -108.7841715964 3 ^1Ag -108.7224451563 1 ^3Ag -108.6850667784 2 ^3Ag -108.6577873238 3 ^3Ag -108.5548221383 1 ^1B3u -108.7393492804 2 ^1B3u -108.7026989961 3 ^1B3u -108.6502848421 1 ^3B3u -108.7816496335 2 ^3B3u -108.7240257435 3 ^3B3u -108.6816661098 1 ^1B2u -108.7393491897 2 ^1B2u -108.6502849527 3 ^1B2u -108.6282485471 1 ^3B2u -108.7816496355 2 ^3B2u -108.7240257433 3 ^3B2u -108.6816661586 1 ^1B1g -108.7841715779 2 ^1B1g -108.7224436577 3 ^1B1g -108.7067860140 1 ^3B1g -108.8484723382 2 ^3B1g -108.7873805208 3 ^3B1g -108.6944878079 1 ^1B1u -108.8899971421 2 ^1B1u -108.8120173016 3 ^1B1u -108.5384810092 1 ^3B1u -109.0605426391 2 ^3B1u -108.9763873102 3 ^3B1u -108.8351470051 1 ^1B2g -108.8928788114 2 ^1B2g -108.7807110922 3 ^1B2g -108.5272389898 1 ^3B2g -108.9388090486 2 ^3B2g -108.8279335746 3 ^3B2g -108.5123341507 1 ^1B3g -108.8928788114 2 ^1B3g -108.7807110922 3 ^1B3g -108.5272389898 1 ^3B3g -108.9388090486 2 ^3B3g -108.8279335746 3 ^3B3g -108.5123341507 1 ^1Au -108.9137262660 2 ^1Au -108.8899967389 3 ^1Au -108.3888173056 1 ^3Au -108.9763871917 2 ^3Au -108.9347254349 3 ^3Au -108.3852155152 Total SCF energy: -108.5216260650 Total RSTAR energy: -109.0641916471 Total CC3 energy: -109.1370835830 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1579264 | 4.29740 | 34660.833 | 0.89 | | ^1Ag | 2 | 0.2313160 | 6.29443 | 50767.994 | 0.04 | | ^1Ag | 3 | 0.2797326 | 7.61191 | 61394.201 | 2.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1624568 | 4.42067 | 35655.140 | 0.25 | | ^3Ag | 2 | 0.2936693 | 7.99115 | 64452.950 | 3.58 | | ^3Ag | 3 | 0.3205362 | 8.72223 | 70349.569 | 1.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2500361 | 6.80383 | 54876.575 | 6.04 | | ^1B3u | 2 | 0.2918825 | 7.94253 | 64060.798 | 0.03 | | ^1B3u | 3 | 0.3366709 | 9.16128 | 73890.728 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2050646 | 5.58009 | 45006.476 | 2.01 | | ^3B3u | 2 | 0.2625057 | 7.14314 | 57613.348 | 11.29 | | ^3B3u | 3 | 0.2795588 | 7.60718 | 61356.071 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2500361 | 6.80383 | 54876.575 | 6.04 | | ^1B2u | 2 | 0.2918825 | 7.94253 | 64060.798 | 0.03 | | ^1B2u | 3 | 0.3366706 | 9.16127 | 73890.655 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2050646 | 5.58009 | 45006.483 | 2.01 | | ^3B2u | 2 | 0.2625057 | 7.14314 | 57613.337 | 11.29 | | ^3B2u | 3 | 0.3159571 | 8.59763 | 69344.564 | 2.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2313160 | 6.29443 | 50767.984 | 0.03 | | ^1B1g | 2 | 0.2797262 | 7.61174 | 61392.807 | 1.24 | | ^1B1g | 3 | 0.2932814 | 7.98059 | 64367.827 | 0.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1624551 | 4.42063 | 35654.769 | 0.25 | | ^3B1g | 2 | 0.2136686 | 5.81422 | 46894.832 | 0.74 | | ^3B1g | 3 | 0.3114672 | 8.47545 | 68359.149 | 2.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1330463 | 3.62037 | 29200.294 | 96.17 | | ^1B1u | 2 | 0.1480554 | 4.02879 | 32494.401 | 96.46 | | ^1B1u | 3 | 0.3655523 | 9.94718 | 80229.448 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0196338 | 0.53426 | 4309.120 | 99.35 | | ^3B1u | 2 | 0.0761775 | 2.07290 | 16719.039 | 99.36 | | ^3B1u | 3 | 0.2170194 | 5.90540 | 47630.254 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1480508 | 4.02867 | 32493.384 | 95.38 | | ^1B2g | 2 | 0.2507707 | 6.82382 | 55037.807 | 96.16 | | ^1B2g | 3 | 0.4749363 | 12.92367 | 104236.461 | 36.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1118916 | 3.04473 | 24557.370 | 98.92 | | ^3B2g | 2 | 0.2157357 | 5.87047 | 47348.523 | 99.06 | | ^3B2g | 3 | 0.4931490 | 13.41927 | 108233.689 | 23.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1480508 | 4.02867 | 32493.384 | 95.38 | | ^1B3g | 2 | 0.2507707 | 6.82382 | 55037.807 | 96.16 | | ^1B3g | 3 | 0.4749363 | 12.92367 | 104236.461 | 36.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1118916 | 3.04473 | 24557.370 | 98.92 | | ^3B3g | 2 | 0.2157357 | 5.87047 | 47348.523 | 99.06 | | ^3B3g | 3 | 0.4931490 | 13.41927 | 108233.689 | 23.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1126303 | 3.06483 | 24719.498 | 97.52 | | ^1Au | 2 | 0.1330479 | 3.62042 | 29200.632 | 96.18 | | ^1Au | 3 | 0.6196768 | 16.86226 | 136003.338 | 71.27 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0761725 | 2.07276 | 16717.927 | 99.36 | | ^3Au | 2 | 0.1066354 | 2.90170 | 23403.762 | 98.93 | | ^3Au | 3 | 0.5992484 | 16.30638 | 131519.821 | 4.54 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9791572086 2 ^1Ag -108.9057675817 3 ^1Ag -108.8573510198 1 ^3Ag -108.9746268103 2 ^3Ag -108.8434143300 3 ^3Ag -108.8165473588 1 ^1B3u -108.8870475078 2 ^1B3u -108.8452011071 3 ^1B3u -108.8004126511 1 ^3B3u -108.9320189873 2 ^3B3u -108.8745778530 3 ^3B3u -108.8575247500 1 ^1B2u -108.8870475083 2 ^1B2u -108.8452011092 3 ^1B2u -108.8004129846 1 ^3B2u -108.9320189555 2 ^3B2u -108.8745779017 3 ^3B2u -108.8211264974 1 ^1B1g -108.9057676268 2 ^1B1g -108.8573573713 3 ^1B1g -108.8438021797 1 ^3B1g -108.9746285001 2 ^3B1g -108.9234150047 3 ^3B1g -108.8256163811 1 ^1B1u -109.0040372511 2 ^1B1u -108.9890281965 3 ^1B1u -108.7715313190 1 ^3B1u -109.1174497885 2 ^3B1u -109.0609060363 3 ^3B1u -108.9200641761 1 ^1B2g -108.9890328295 2 ^1B2g -108.8863128811 3 ^1B2g -108.6621473167 1 ^3B2g -109.0251919716 2 ^3B2g -108.9213478378 3 ^3B2g -108.6439346047 1 ^1B3g -108.9890328295 2 ^1B3g -108.8863128811 3 ^1B3g -108.6621473167 1 ^3B3g -109.0251919716 2 ^3B3g -108.9213478378 3 ^3B3g -108.6439346047 1 ^1Au -109.0244532633 2 ^1Au -109.0040357107 3 ^1Au -108.5174067716 1 ^3Au -109.0609111038 2 ^3Au -109.0304481964 3 ^3Au -108.5378351792 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 74586.599 20067.296 Date and time (Linux) : Fri Jan 24 19:30:38 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 hours 43 minutes 11 seconds Total wall time used in DALTON: 5 hours 34 minutes 29 seconds Date and time (Linux) : Fri Jan 24 19:30:38 2020 Host name : nazare121