************************************************************************ *************** 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 13:56:04 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 3.200 ******************************************************************* *********** 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 1.60000000 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 1.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 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 20.076852 0.000000 1.000000 0.000000 IC 20.076852 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25172.22 MHz ( 0.839655 cm-1) @ Nuclear repulsion energy : 15.312500000000 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 0.14 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 3.73 seconds Total CPU time used in HERMIT: 4.10 seconds Total wall time used in HERMIT: 1.08 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 -15.668964 -1.148624 -0.545599 Huckel EHT eigenvalues for symmetry : 2 -0.569603 Huckel EHT eigenvalues for symmetry : 3 -0.569603 Huckel EHT eigenvalues for symmetry : 5 -15.669651 -0.879286 -0.365475 Huckel EHT eigenvalues for symmetry : 6 -0.447797 Huckel EHT eigenvalues for symmetry : 7 -0.447797 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:56:05 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 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010700 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012039 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011808 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011358 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011379 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011345 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011349 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011349 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.559156722634 9.94D-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 -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655 0.78993038 1.14532578 1.22382274 1.50817761 2.43329868 2.53705965 2.92551258 2.98172449 3.20676634 3.87907178 6.40911180 6.85082365 7.09117016 7.10720800 8.66739739 8.69075432 8.87550472 9.24948211 2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481 2.57847640 3.12009592 3.17767643 6.75892456 7.04300141 8.59118786 8.70166611 8.81028306 9.19707806 10.79336180 25.84661694 3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481 2.57847640 3.12009592 3.17767643 6.75892456 7.04300141 8.59118786 8.70166611 8.81028306 9.19707806 10.79336180 25.84661694 4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800 8.69075432 8.87550472 10.56519828 5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288 1.01062558 1.22517156 1.38965997 2.30389188 2.95375952 3.03227460 3.10472172 3.13794467 4.00946833 4.89247743 6.74039174 7.12097248 7.48673111 7.97689611 8.67649176 8.98068860 9.18890422 6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941 3.15998605 3.23176969 3.78687284 7.19871584 7.86595174 8.62254478 8.77472521 9.40572490 9.78548092 12.59587153 25.99722915 7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941 3.15998605 3.23176969 3.78687284 7.19871584 7.86595174 8.62254478 8.77472521 9.40572490 9.78548092 12.59587153 25.99722915 8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111 8.98068860 9.18890422 10.98784415 E(LUMO) : -0.04584621 au (symmetry 7) - E(HOMO) : -0.45351395 au (symmetry 3) ------------------------------------------ gap : 0.40766774 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.631 0.348 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.559156722634 @ Nuclear repulsion: 15.312500000000 @ Electronic energy: -123.871656722634 @ Final gradient norm: 0.000000993521 Date and time (Linux) : Fri Jan 24 13:56:05 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 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392 2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146 3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400 4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684 5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602 6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737 7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864 8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891 9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819 10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796 11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796 12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580 13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225 14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225 15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852 16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612 17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612 18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986 19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017 20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017 21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026 22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389 23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389 24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312 25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251 26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501 27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411 28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251 29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411 30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194 Orbital 8 9 10 11 12 13 1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145 2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006 3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290 4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657 5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943 6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313 7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595 8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265 9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977 10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739 11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739 12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486 13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745 14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745 15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227 16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281 17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281 18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469 19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143 20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143 21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092 22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357 23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357 24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366 25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569 26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139 27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008 28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569 29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008 30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504 2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914 3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900 4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463 5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581 6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703 7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147 8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699 9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699 10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697 11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738 12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738 13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315 14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789 15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789 16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745 Orbital 8 9 10 11 1 N :px 0.3098 0.1618 -0.0000 -4.1908 2 N :px -0.9055 -0.2144 -0.0000 0.6066 3 N :px 4.0439 0.6820 0.0000 5.3702 4 N :px -0.3461 -0.0930 -0.0000 0.8441 5 N :dxz -0.2631 0.2307 -0.0000 0.1097 6 N :dxz 1.8940 -0.7307 0.0000 -0.4618 7 N :dxz -0.4468 0.0307 -0.0000 0.0385 8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410 9 N :fxyy -0.0322 -0.0187 0.0088 0.1410 10 N :fxzz -0.0523 0.0174 0.0000 0.1083 11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283 12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283 13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046 14 N :g500 -0.1308 0.2361 -0.1436 0.0567 15 N :g500 -0.1308 0.2361 0.4309 0.0567 16 N :g500 -0.1157 -0.1261 -0.0000 0.0370 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504 2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914 3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900 4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463 5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581 6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703 7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147 8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699 9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699 10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697 11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738 12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738 13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315 14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789 15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789 16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745 Orbital 8 9 10 11 1 N :py 0.3098 0.1618 -0.0000 -4.1908 2 N :py -0.9055 -0.2144 -0.0000 0.6066 3 N :py 4.0439 0.6820 0.0000 5.3702 4 N :py -0.3461 -0.0930 0.0000 0.8441 5 N :dyz -0.2631 0.2307 -0.0000 0.1097 6 N :dyz 1.8940 -0.7307 0.0000 -0.4618 7 N :dyz -0.4468 0.0307 -0.0000 0.0385 8 N :fxxy -0.0322 -0.0187 0.0088 0.1410 9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410 10 N :fyzz -0.0523 0.0174 0.0000 0.1083 11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283 12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283 13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046 14 N :g500 -0.1308 0.2361 0.4309 0.0567 15 N :g500 -0.1308 0.2361 -0.1436 0.0567 16 N :g500 -0.1157 -0.1261 -0.0000 0.0370 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219 2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380 3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034 4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355 5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096 6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813 7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813 8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151 Orbital 8 1 N :dxy -2.3806 2 N :dxy 14.2645 3 N :dxy -0.7727 6 N :g500 -1.5746 7 N :g500 -1.5746 8 N :g500 -1.6017 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757 2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293 3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972 4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087 5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597 6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018 7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885 8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024 9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361 10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409 11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409 12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732 13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633 14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633 15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003 16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541 17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541 18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827 19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242 20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242 21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142 22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975 23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975 24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668 25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121 26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242 27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322 28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121 29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322 30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250 Orbital 8 9 10 11 12 1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434 2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482 3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984 4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367 5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219 6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386 7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946 8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396 9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976 10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616 11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616 12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138 13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720 14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720 15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771 16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706 17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706 18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043 19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224 20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224 21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033 22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509 23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509 24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116 25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574 26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148 27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084 28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574 29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084 30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160 2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613 3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195 4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067 5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823 6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417 7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151 8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787 9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787 10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830 11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168 12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168 13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474 14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336 15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336 16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417 Orbital 8 9 10 1 N :px -0.1031 0.0000 0.8571 2 N :px -0.7269 0.0000 -0.1772 3 N :px 2.7840 -0.0000 -0.9458 4 N :px 0.1395 0.0000 -0.3058 5 N :dxz -0.0583 -0.0000 0.5634 6 N :dxz 0.3407 0.0000 -2.2018 7 N :dxz -1.0761 -0.0000 0.4199 8 N :fxxx 0.0014 0.0060 0.0226 9 N :fxyy 0.0014 -0.0181 0.0226 10 N :fxzz -0.0629 0.0000 -0.1925 11 N :fxxx -0.4491 0.0008 0.0813 12 N :fxyy -0.4491 -0.0024 0.0813 13 N :fxzz 0.4415 0.0000 0.0127 14 N :g500 -0.0274 -0.1449 0.0722 15 N :g500 -0.0274 0.4346 0.0722 16 N :g500 -0.0037 -0.0000 0.4242 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160 2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613 3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195 4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067 5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823 6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417 7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151 8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787 9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787 10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830 11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168 12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168 13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474 14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336 15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336 16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417 Orbital 8 9 10 1 N :py -0.1031 -0.0000 0.8571 2 N :py -0.7269 0.0000 -0.1772 3 N :py 2.7840 0.0000 -0.9458 4 N :py 0.1395 0.0000 -0.3058 5 N :dyz -0.0583 -0.0000 0.5634 6 N :dyz 0.3407 0.0000 -2.2018 7 N :dyz -1.0761 -0.0000 0.4199 8 N :fxxy 0.0014 -0.0181 0.0226 9 N :fyyy 0.0014 0.0060 0.0226 10 N :fyzz -0.0629 -0.0000 -0.1925 11 N :fxxy -0.4491 -0.0024 0.0813 12 N :fyyy -0.4491 0.0008 0.0813 13 N :fyzz 0.4415 -0.0000 0.0127 14 N :g500 -0.0274 0.4346 0.0722 15 N :g500 -0.0274 -0.1449 0.0722 16 N :g500 -0.0037 -0.0000 0.4242 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535 2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927 3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631 4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967 5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939 6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445 7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445 8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669 Orbital 8 1 N :dxy -2.9823 2 N :dxy 16.5531 3 N :dxy -1.0953 4 N :fxyz -0.0318 5 N :fxyz 0.0343 6 N :g500 -1.8056 7 N :g500 -1.8056 8 N :g500 -1.7804 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Fri Jan 24 13:56:05 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 -15.8130 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8125 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 : -109.2346268125779289 Iter. 1: Coupled cluster CC2 energy : -109.2301489016193869 Iter. 2: Coupled cluster CC2 energy : -109.2788134902172743 Iter. 3: Coupled cluster CC2 energy : -109.2971133603288223 Iter. 4: Coupled cluster CC2 energy : -109.2978568971719966 Iter. 5: Coupled cluster CC2 energy : -109.2980745112065932 Iter. 6: Coupled cluster CC2 energy : -109.2980543047604982 Iter. 7: Coupled cluster CC2 energy : -109.2980721397115786 Iter. 8: Coupled cluster CC2 energy : -109.2980785339153726 Iter. 9: Coupled cluster CC2 energy : -109.2980760117399228 Iter. 10: Coupled cluster CC2 energy : -109.2980766573127624 Iter. 11: Coupled cluster CC2 energy : -109.2980763493431766 Iter. 12: Coupled cluster CC2 energy : -109.2980763625985503 Iter. 13: Coupled cluster CC2 energy : -109.2980763586859894 CC2 energy converged to within 0.10D-07 is -109.298076358686 Final 2-norm of the CC vector function: 1.06733816D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total MP2 energy: -109.2346268126 Total CC2 energy: -109.2980763587 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 3 6.22987555D-01 3.81717149D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.54146337 2 0.60700375 3 0.62298755 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.817171D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414033677 14.7323350508 2 0.5792839875 15.7631191515 3 0.6146738910 16.7261274126 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.756672990996819 @@ 1 2 -108.718792371151380 @@ 1 3 -108.683402467656819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8149 % Double Excitation Contribution : 9.1851 % ||T1||/||T2|| : 3.1444 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 | | 0.923205 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | -0.076374 | | 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | -0.076375 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.079507 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116633 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190594 Printed all double excitations greater than 0.060614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6725 % Double Excitation Contribution : 19.3275 % ||T1||/||T2|| : 2.0430 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 | | 0.862209 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | 0.094077 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.109727 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.129183 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.198938 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.129185 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.198929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.179636 Printed all double excitations greater than 0.087926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0921 % Double Excitation Contribution : 30.9079 % ||T1||/||T2|| : 1.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.179214 | | 2 2 | 1 1 | 55 | | 0.525510 | | 3 3 | 1 1 | 70 | | 0.525503 | | 5 5 | 1 1 | 85 | | 0.170878 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.222191 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.377573 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.222203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.166243 Printed all double excitations greater than 0.111190 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.*** 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 0.5168031043 14.0629278312 2 0.5445283901 14.8173712358 3 0.6192568731 16.8508366994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.781273254416320 @@ 1 2 -108.753547968602504 @@ 1 3 -108.678819485555110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9080 % Double Excitation Contribution (+/-): 1.4147 % / 2.6773 % ||T1||/||T2|| : 4.8413 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 | | 0.791179 | | 5 5 | 1 1 | 85 | | -0.537908 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.046009 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.063624 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.046009 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.063624 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048500 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5099 % Double Excitation Contribution (+/-): 1.6852 % / 2.8049 % ||T1||/||T2|| : 4.6120 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 | | 0.572716 | | 5 5 | 1 1 | 85 | | 0.729215 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053415 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.053937 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.058616 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053415 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.053937 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.058616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3776 % Double Excitation Contribution (+/-): 5.2290 % / 1.3934 % ||T1||/||T2|| : 3.7550 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 | | 0.649291 | | 3 3 | 1 1 | 70 | | 0.649291 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.205977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4470101887 12.1637659905 2 0.5778046451 15.7228641970 3 0.6305355281 17.1577445122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851066169984080 @@ 2 2 -108.720271713553004 @@ 2 3 -108.667540830623111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7688 % Double Excitation Contribution : 25.2312 % ||T1||/||T2|| : 1.7214 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 | | -0.195853 | | 6 5 | 1 1 | 66 | | 0.821615 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.229787 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.177892 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.128810 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.134363 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.276816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.172938 Printed all double excitations greater than 0.100461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4189 % Double Excitation Contribution : 5.5811 % ||T1||/||T2|| : 4.1131 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 | | 0.966356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069815 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050662 | | 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.056119 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.092831 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.087143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6638 % Double Excitation Contribution : 9.3362 % ||T1||/||T2|| : 3.1162 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 | | 0.879007 | | 6 5 | 1 1 | 66 | | 0.322359 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064634 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.100821 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.075376 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088822 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.072727 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086141 | | 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.062734 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.089736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3989200315 10.8551662472 2 0.5614782985 15.2786017058 3 0.6176505486 16.8071263868 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.899156327148020 @@ 2 2 -108.736598060194993 @@ 2 3 -108.680425810036411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0767 % Double Excitation Contribution (+/-): 1.4914 % / 4.4319 % ||T1||/||T2|| : 3.9853 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 | | 0.951349 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.083857 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.105759 | | 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.049735 | | 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.061230 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.072237 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.086771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2269 % Double Excitation Contribution (+/-): 0.5688 % / 1.2042 % ||T1||/||T2|| : 7.4431 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 | | 0.968314 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.026679 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.038241 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.038204 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.040995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6062 % Double Excitation Contribution (+/-): 1.2585 % / 3.1353 % ||T1||/||T2|| : 4.6647 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 | | 0.916644 | | 6 5 | 1 1 | 66 | | 0.222080 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.061417 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.061786 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.050944 | | 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.043542 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.088748 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.046505 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4470101887 12.1637659905 2 0.5778046451 15.7228641970 3 0.6305355281 17.1577445122 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851066169984080 @@ 3 2 -108.720271713553018 @@ 3 3 -108.667540830623039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7688 % Double Excitation Contribution : 25.2312 % ||T1||/||T2|| : 1.7214 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 | | -0.195853 | | 7 5 | 1 1 | 66 | | 0.821615 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.276816 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.134363 | | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.128810 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.177892 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.229787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.172938 Printed all double excitations greater than 0.100461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4189 % Double Excitation Contribution : 5.5811 % ||T1||/||T2|| : 4.1131 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 | | 0.966356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050662 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069815 | | 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.056119 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.087143 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.092831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6638 % Double Excitation Contribution : 9.3362 % ||T1||/||T2|| : 3.1162 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 | | 0.879007 | | 7 5 | 1 1 | 66 | | 0.322359 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.072727 | | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088822 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.100821 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.075376 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064634 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.089736 | | 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.062734 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3989200315 10.8551662472 2 0.5614782985 15.2786017058 3 0.6176505486 16.8071263868 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.899156327148020 @@ 3 2 -108.736598060194979 @@ 3 3 -108.680425810036340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0767 % Double Excitation Contribution (+/-): 1.4914 % / 4.4319 % ||T1||/||T2|| : 3.9853 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 | | 0.951349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.086771 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.072237 | | 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.061230 | | 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049735 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.105759 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.083857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2269 % Double Excitation Contribution (+/-): 0.5688 % / 1.2042 % ||T1||/||T2|| : 7.4431 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 | | 0.968314 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.026679 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.040995 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.038241 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.038204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6062 % Double Excitation Contribution (+/-): 1.2585 % / 3.1353 % ||T1||/||T2|| : 4.6647 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 | | 0.916644 | | 7 5 | 1 1 | 66 | | 0.222080 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.088748 | | 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.043542 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.050944 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.061786 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043869 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.046505 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.061417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041923 ******************************************************************************* -------------------------- 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 0.6230623416 16.9543887646 2 0.6312747858 17.1778607390 3 0.8146250758 22.1670759252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.675014017064342 @@ 4 2 -108.666801572867556 @@ 4 3 -108.483451282865460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1828 % Double Excitation Contribution : 29.8172 % ||T1||/||T2|| : 1.5342 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 | | 0.580153 | | 3 2 | 1 1 | 17 | | 0.580154 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.260845 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.224368 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.224368 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.260844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.167550 Printed all double excitations greater than 0.109210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7650 % Double Excitation Contribution : 28.2350 % ||T1||/||T2|| : 1.5943 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 | | 0.587000 | | 3 2 | 1 1 | 17 | | -0.587014 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.236260 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.236259 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.236255 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.236254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.169428 Printed all double excitations greater than 0.106273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 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 | | 0.011710 | | 3 2 | 5 1 | 21 | | -0.011714 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499979 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499986 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499782 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499955 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003423 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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 0.6266729016 17.0526370993 2 0.6304843957 17.1563531289 3 0.8151296939 22.1808072822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.671403457091301 @@ 4 2 -108.667591963016534 @@ 4 3 -108.482946664766274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8534 % Double Excitation Contribution (+/-): 0.6961 % / 7.4505 % ||T1||/||T2|| : 3.3578 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 | | -0.664278 | | 3 2 | 1 1 | 17 | | -0.664320 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.129963 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.108616 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.108609 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.129953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2619 % Double Excitation Contribution (+/-): 0.7095 % / 9.0287 % ||T1||/||T2|| : 3.0445 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 | | 0.658330 | | 3 2 | 1 1 | 17 | | -0.658296 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.153512 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.110354 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.110360 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.153518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190013 Printed all double excitations greater than 0.062412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7637 % Double Excitation Contribution (+/-): 0.0036 % / 99.2327 % ||T1||/||T2|| : 0.0877 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 | | -0.046492 | | 2 3 | 2 1 | 33 | | -0.038611 | | 3 2 | 1 1 | 17 | | -0.046384 | | 3 2 | 2 1 | 18 | | -0.038525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.403975 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.576318 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.577285 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.404518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.017478 Printed all double excitations greater than 0.199235 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2882439966 7.8435181386 2 0.3417576080 9.2996975781 3 0.4621224862 12.5749925228 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.009832362051554 @@ 5 2 -108.956318750681007 @@ 5 3 -108.835953872531263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5081 % Double Excitation Contribution : 3.4919 % ||T1||/||T2|| : 5.2572 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 | | -0.690300 | | 7 3 | 1 1 | 73 | | 0.690300 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.040503 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.040503 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.049018 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3314 % Double Excitation Contribution : 4.6686 % ||T1||/||T2|| : 4.5188 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 | | 0.655258 | | 6 2 | 1 1 | 57 | | -0.490698 | | 7 3 | 1 1 | 73 | | -0.490698 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062022 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070435 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8752 % Double Excitation Contribution : 7.1248 % ||T1||/||T2|| : 3.6105 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 | | 0.216756 | | 5 1 | 1 2 | 29 | | 0.851823 | | 6 2 | 1 1 | 57 | | 0.238158 | | 7 3 | 1 1 | 73 | | 0.238158 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.099509 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.064893 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.110482 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.110482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192744 Printed all double excitations greater than 0.053385 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649372547 4.4881710075 2 0.2137972223 5.8177183600 3 0.3324385034 9.0461118422 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.133139104009658 @@ 5 2 -109.084279136348542 @@ 5 3 -108.965637855286445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.2762 % / 0.5091 % ||T1||/||T2|| : 11.2398 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 | | 0.688677 | | 7 3 | 1 1 | 73 | | 0.688677 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004054 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004054 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009552 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007865 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.006154 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006370 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004508 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004712 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009552 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007865 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006154 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006370 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004508 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004712 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.017246 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007761 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009314 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014826 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007510 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008390 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004886 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004526 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.014749 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014826 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011339 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007510 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009263 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008390 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008137 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005848 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004393 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004271 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.017246 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007761 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009314 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004886 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004526 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003692 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003692 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006323 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003772 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009296 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004986 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006210 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009296 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006210 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008030 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008937 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008620 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006234 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006280 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004585 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004776 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003984 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009521 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005425 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003865 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009521 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005425 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003984 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007047 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006323 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009296 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003772 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006210 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009296 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004986 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006210 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009521 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005425 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003984 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008937 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008620 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006234 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006280 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004585 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004776 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007047 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003865 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009521 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005425 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003984 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008030 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014749 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011339 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009263 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008137 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005848 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004393 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.003545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1695 % Double Excitation Contribution (+/-): 0.2101 % / 0.6204 % ||T1||/||T2|| : 10.9276 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 | | -0.696187 | | 7 3 | 1 1 | 73 | | 0.696187 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003799 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003799 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.009986 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.008219 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.006428 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007034 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004614 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005127 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009986 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.008219 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006428 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007034 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004614 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005127 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018031 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.008217 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.009520 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.016788 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013282 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.010214 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009769 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006891 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004204 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005166 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005215 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.014527 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.016788 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008614 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013282 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.008387 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.010214 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009769 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006891 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005166 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005215 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.018031 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.008217 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009520 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004204 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005878 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009135 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005273 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006179 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.008800 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009026 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.009189 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006238 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005987 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004874 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004543 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.003971 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009252 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005362 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005878 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009135 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005273 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006179 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.009026 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.009189 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006238 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005987 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004874 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004543 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009252 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005362 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003971 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008800 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005160 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004354 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003883 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004151 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005223 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004498 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005160 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004354 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014527 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003883 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008614 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008387 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004151 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005223 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.003645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4535 % Double Excitation Contribution (+/-): 0.5080 % / 1.0386 % ||T1||/||T2|| : 7.9788 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 | | 0.944183 | | 5 1 | 2 2 | 30 | | -0.250040 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043536 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043536 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035853 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024872 ******************************************************************************* -------------------------- 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 0.2475097476 6.7350828379 2 0.4129080839 11.2358005156 3 0.6391007614 17.3908163685 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.050566611078295 @@ 6 2 -108.885168274741076 @@ 6 3 -108.658975597243526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3060 % Double Excitation Contribution : 6.6940 % ||T1||/||T2|| : 3.7335 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 | | 0.952129 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128880 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.107457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193190 Printed all double excitations greater than 0.051745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8714 % Double Excitation Contribution : 3.1286 % ||T1||/||T2|| : 5.5645 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 | | 0.955180 | | 5 2 | 2 1 | 34 | | -0.204465 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.038925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3034 % Double Excitation Contribution : 12.6966 % ||T1||/||T2|| : 2.6222 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 | | 0.757947 | | 6 1 | 1 1 | 1 | | 0.482546 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.172520 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.123459 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.111642 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.098896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.186873 Printed all double excitations greater than 0.071264 ******************************************************************************* -------------------------- 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 0.2137557591 5.8165900888 2 0.3708430285 10.0911521307 3 0.6318175637 17.1926304755 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.084320599555355 @@ 6 2 -108.927233330162110 @@ 6 3 -108.666258795020354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1399 % Double Excitation Contribution (+/-): 0.5773 % / 1.2828 % ||T1||/||T2|| : 7.2637 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 | | 0.973209 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040982 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052277 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2155 % / 0.6776 % ||T1||/||T2|| : 10.5340 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 | | 0.954851 | | 5 2 | 2 1 | 34 | | -0.231976 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007880 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005298 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.005198 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004357 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.007662 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.013359 | | 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | 0.008108 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007880 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004357 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.005913 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009372 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.006020 | | 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005676 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003783 | | 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004286 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004783 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.017097 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004264 | | 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004252 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005358 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007377 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.008808 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.010525 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.015874 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.016325 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.009885 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.012075 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004014 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.011687 | | 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.003881 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006319 | | 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004291 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.006624 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.009398 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.015951 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007859 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004335 | | 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004220 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005350 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.005922 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004405 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.010189 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.003870 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004323 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007090 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.006865 | | 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004040 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.013768 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004287 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004280 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.003882 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004842 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.005499 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004845 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004256 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004610 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.003932 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006340 | | 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003894 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008359 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005163 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005488 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004147 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004134 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004462 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010425 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.008329 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.010697 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004210 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.008745 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004452 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004821 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.004154 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004601 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005083 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007901 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006766 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004505 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005222 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.005570 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007481 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006198 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005488 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004611 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004842 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004776 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004064 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007248 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004190 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007442 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004927 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.009276 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004439 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004352 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005876 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004079 | | 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004533 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.007290 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.003780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5468 % Double Excitation Contribution (+/-): 0.8981 % / 3.5551 % ||T1||/||T2|| : 4.6320 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 | | 0.216784 | | 6 1 | 1 1 | 1 | | 0.887013 | | 6 1 | 2 2 | 18 | | 0.218228 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.063711 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.109654 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.061471 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.043467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 ******************************************************************************* -------------------------- 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 0.2475097476 6.7350828379 2 0.4129080839 11.2358005156 3 0.6391007614 17.3908163685 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.050566611078295 @@ 7 2 -108.885168274741090 @@ 7 3 -108.658975597243526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3060 % Double Excitation Contribution : 6.6940 % ||T1||/||T2|| : 3.7335 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 | | 0.952129 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.107457 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193190 Printed all double excitations greater than 0.051745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8714 % Double Excitation Contribution : 3.1286 % ||T1||/||T2|| : 5.5645 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 | | 0.955180 | | 5 3 | 2 1 | 42 | | -0.204465 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.038925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3034 % Double Excitation Contribution : 12.6966 % ||T1||/||T2|| : 2.6222 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 | | 0.757947 | | 7 1 | 1 1 | 1 | | 0.482546 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.123459 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.111642 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.172520 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.098896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.186873 Printed all double excitations greater than 0.071264 ******************************************************************************* -------------------------- 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 0.2137557591 5.8165900888 2 0.3708430285 10.0911521307 3 0.6318175637 17.1926304755 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.084320599555355 @@ 7 2 -108.927233330162125 @@ 7 3 -108.666258795020340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1399 % Double Excitation Contribution (+/-): 0.5773 % / 1.2828 % ||T1||/||T2|| : 7.2637 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 | | 0.973209 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041091 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052277 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2155 % / 0.6776 % ||T1||/||T2|| : 10.5340 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 | | 0.954851 | | 5 3 | 2 1 | 42 | | -0.231976 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007880 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004357 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007880 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005298 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.005198 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004357 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 | | 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005676 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.007662 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.013359 | | 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | 0.008108 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.005913 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009372 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.006020 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003783 | | 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004286 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.007290 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.011687 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.006624 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.009398 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.015951 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.010189 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.003870 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.017097 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004264 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004323 | | 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004040 | | 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004220 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.005922 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004405 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004783 | | 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004252 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007377 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.006865 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.010525 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.016325 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.012075 | | 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.003881 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006319 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005358 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007859 | | 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004291 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004611 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004776 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004842 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.013768 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004287 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005488 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010425 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004462 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004280 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.003882 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004842 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.008329 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.010697 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004210 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004845 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004256 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004610 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.003932 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004452 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004190 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004821 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006340 | | 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003894 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.004154 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005163 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004064 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004601 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005488 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004147 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004134 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.008745 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005083 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007901 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006766 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004505 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005222 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.005570 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007481 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006198 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.005499 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007248 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008359 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003866 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004014 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.009276 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004439 | | 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004335 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005350 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004352 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007442 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004927 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007090 | | 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004533 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004079 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.008808 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.015874 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.009885 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.003780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5468 % Double Excitation Contribution (+/-): 0.8981 % / 3.5551 % ||T1||/||T2|| : 4.6320 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 | | 0.216784 | | 7 1 | 1 1 | 1 | | 0.887013 | | 7 1 | 2 2 | 18 | | 0.218228 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.061471 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.109654 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.063711 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.043467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 ******************************************************************************* -------------------------- 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 0.2568986943 6.9905690749 2 0.2882441790 7.8435231016 3 0.7500183611 20.4090377894 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.041177664339799 @@ 8 2 -109.009832179666532 @@ 8 3 -108.548057997549876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0958 % Double Excitation Contribution : 2.9042 % ||T1||/||T2|| : 5.7821 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 | | 0.691131 | | 7 2 | 1 1 | 17 | | -0.691123 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037801 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5082 % Double Excitation Contribution : 3.4918 % ||T1||/||T2|| : 5.2572 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 | | 0.690299 | | 7 2 | 1 1 | 17 | | 0.690301 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.039439 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.039439 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049017 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7413 % Double Excitation Contribution : 8.2587 % ||T1||/||T2|| : 3.3329 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 | | 0.669677 | | 7 2 | 2 1 | 18 | | 0.669572 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.087338 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.100552 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.087341 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.100553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191563 Printed all double excitations greater than 0.057476 ******************************************************************************* -------------------------- 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 0.2137951300 5.8176614253 2 0.2537040507 6.9036383996 3 0.7478977509 20.3513330492 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084281228661098 @@ 8 2 -109.044372307973106 @@ 8 3 -108.550178607797449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1695 % Double Excitation Contribution (+/-): 0.2101 % / 0.6205 % ||T1||/||T2|| : 10.9271 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 | | 0.696199 | | 7 2 | 1 1 | 17 | | 0.696176 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.018872 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.018869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9174 % Double Excitation Contribution (+/-): 0.2502 % / 0.8324 % ||T1||/||T2|| : 9.5587 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 | | -0.697415 | | 7 2 | 1 1 | 17 | | 0.697415 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022082 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022087 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024294 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6569 % Double Excitation Contribution (+/-): 0.5391 % / 1.8040 % ||T1||/||T2|| : 6.4558 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 | | 0.687903 | | 7 2 | 2 1 | 18 | | 0.688014 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.039168 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.045733 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.039150 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.045752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030615 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 : -109.2980763586859894 Iter. 1: Coupled cluster CCSD energy : -108.8777029844665947 Iter. 2: Coupled cluster CCSD energy : -109.0646226903217126 Iter. 3: Coupled cluster CCSD energy : -109.0704794667370550 Iter. 4: Coupled cluster CCSD energy : -109.0803426132870584 Iter. 5: Coupled cluster CCSD energy : -109.0852897265614558 Iter. 6: Coupled cluster CCSD energy : -109.0872469138818701 Iter. 7: Coupled cluster CCSD energy : -109.0877636984904626 Iter. 8: Coupled cluster CCSD energy : -109.0879964686353389 Iter. 9: Coupled cluster CCSD energy : -109.0880328248438076 Iter. 10: Coupled cluster CCSD energy : -109.0880040970988176 Iter. 11: Coupled cluster CCSD energy : -109.0880217552152089 Iter. 12: Coupled cluster CCSD energy : -109.0880182979647230 Iter. 13: Coupled cluster CCSD energy : -109.0880184060378895 Iter. 14: Coupled cluster CCSD energy : -109.0880184218085844 Iter. 15: Coupled cluster CCSD energy : -109.0880186593620493 Iter. 16: Coupled cluster CCSD energy : -109.0880188011659868 Iter. 17: Coupled cluster CCSD energy : -109.0880188723957787 Iter. 18: Coupled cluster CCSD energy : -109.0880188272045075 Iter. 19: Coupled cluster CCSD energy : -109.0880188562282740 Iter. 20: Coupled cluster CCSD energy : -109.0880188632871892 CCSD energy converged to within 0.10D-07 is -109.088018863287 Final 2-norm of the CC vector function: 2.19060989D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total RSTAR energy: -109.2980763587 Total CCSD energy: -109.0880188633 +--------------------------------------------+ ! 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 0.2366098033 6.4384802649 2 0.2998862429 8.1603197762 3 0.3647989695 9.9266849183 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.851409060007256 @@ 1 2 -108.788132620338459 @@ 1 3 -108.723219893792759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1898 % Double Excitation Contribution : 98.8102 % ||T1||/||T2|| : 0.1097 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 | | -0.065353 | | 2 2 | 2 1 | 56 | | 0.026709 | | 3 3 | 1 1 | 70 | | -0.065353 | | 3 3 | 2 1 | 71 | | 0.026710 | | 5 5 | 1 1 | 85 | | -0.024260 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.397063 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.199840 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.397063 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.730059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.021816 Printed all double excitations greater than 0.198807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0387 % Double Excitation Contribution : 99.9613 % ||T1||/||T2|| : 0.0197 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 | | 0.013293 | | 2 2 | 11 1 | 65 | | 0.004036 | | 3 3 | 5 1 | 74 | | 0.013292 | | 3 3 | 11 1 | 80 | | 0.004035 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282243 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564490 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282246 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282248 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564490 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.003934 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9128 % Double Excitation Contribution : 92.0872 % ||T1||/||T2|| : 0.2931 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 | | -0.180775 | | 2 2 | 2 1 | 56 | | 0.063811 | | 3 3 | 1 1 | 70 | | 0.180777 | | 3 3 | 2 1 | 71 | | -0.063812 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.200753 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.200753 | | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.599765 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.599776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.056259 Printed all double excitations greater than 0.191924 -------------------------- 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 0.4201617382 11.4331824883 2 0.4272066654 11.6248847079 3 0.5169769999 14.0676597720 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.667857125095040 @@ 1 2 -108.660812197936465 @@ 1 3 -108.571041863385162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6357 % Double Excitation Contribution (+/-): 6.9348 % / 81.4294 % ||T1||/||T2|| : 0.3629 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 | | -0.316519 | | 5 5 | 2 1 | 86 | | 0.079465 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.235366 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.588401 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.588401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.068222 Printed all double excitations greater than 0.188005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0357 % Double Excitation Contribution (+/-): 58.0238 % / 39.9405 % ||T1||/||T2|| : 0.1442 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 | | -0.077670 | | 1 1 | 2 2 | 29 | | 0.038869 | | 2 2 | 1 1 | 55 | | -0.058786 | | 3 3 | 1 1 | 70 | | -0.058786 | | 5 5 | 1 1 | 85 | | 0.048697 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.231847 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.282885 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.231847 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.282885 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.672603 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.309419 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.309419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.028536 Printed all double excitations greater than 0.197954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5209 % Double Excitation Contribution (+/-): 0.5438 % / 1.9353 % ||T1||/||T2|| : 6.2719 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 | | 0.860578 | | 5 5 | 1 1 | 85 | | -0.399572 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.043615 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.043615 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.052542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031490 ******************************************************************************* -------------------------- 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 0.3408308839 9.2744801317 2 0.4335566642 11.7976769665 3 0.4619338460 12.5698593628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.747187979413638 @@ 2 2 -108.654462199079560 @@ 2 3 -108.626085017298280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9076 % Double Excitation Contribution : 83.0924 % ||T1||/||T2|| : 0.4511 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 | | -0.103959 | | 6 5 | 1 1 | 66 | | 0.387223 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189578 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.681774 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.518855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.082238 Printed all double excitations greater than 0.182310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1608 % Double Excitation Contribution : 91.8392 % ||T1||/||T2|| : 0.2981 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 | | -0.077249 | | 2 1 | 1 2 | 16 | | 0.058306 | | 6 5 | 1 1 | 66 | | -0.262513 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.315074 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.791261 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.318893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.057134 Printed all double excitations greater than 0.191666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1587 % Double Excitation Contribution : 64.8413 % ||T1||/||T2|| : 0.7364 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 | | 0.573728 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.539748 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.200417 | | 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.163641 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.383535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.118590 Printed all double excitations greater than 0.161048 ******************************************************************************* -------------------------- 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 0.3055891134 8.3155027758 2 0.3527851089 9.5997711422 3 0.3968961946 10.8000948436 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.782429749861194 @@ 2 2 -108.735233754374704 @@ 2 3 -108.691122668654714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4847 % Double Excitation Contribution (+/-): 5.1638 % / 92.3515 % ||T1||/||T2|| : 0.1596 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 | | -0.134680 | | 2 1 | 2 2 | 17 | | 0.048872 | | 2 1 | 3 2 | 18 | | 0.042647 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.215747 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.621351 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.659079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.031526 Printed all double excitations greater than 0.197500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7053 % Double Excitation Contribution (+/-): 12.4338 % / 26.8609 % ||T1||/||T2|| : 1.2429 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 | | 0.764501 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.343319 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.386474 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.191700 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.232700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.155827 Printed all double excitations greater than 0.125371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7811 % Double Excitation Contribution (+/-): 9.3916 % / 12.8273 % ||T1||/||T2|| : 1.8710 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 | | 0.863633 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.293871 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.205122 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.192972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.176387 Printed all double excitations greater than 0.094274 ******************************************************************************* -------------------------- 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 0.3408308839 9.2744801317 2 0.4335566642 11.7976769665 3 0.4619338460 12.5698593628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.747187979413653 @@ 3 2 -108.654462199079546 @@ 3 3 -108.626085017298280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9076 % Double Excitation Contribution : 83.0924 % ||T1||/||T2|| : 0.4511 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 | | -0.103959 | | 7 5 | 1 1 | 66 | | 0.387223 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.681774 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189578 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.518855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.082238 Printed all double excitations greater than 0.182310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1608 % Double Excitation Contribution : 91.8392 % ||T1||/||T2|| : 0.2981 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 | | -0.077249 | | 3 1 | 1 2 | 16 | | 0.058306 | | 7 5 | 1 1 | 66 | | -0.262513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.315074 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.318893 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.791261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.057134 Printed all double excitations greater than 0.191666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1587 % Double Excitation Contribution : 64.8413 % ||T1||/||T2|| : 0.7364 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 | | 0.573728 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.163641 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.200417 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.539748 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.383535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.118590 Printed all double excitations greater than 0.161048 ******************************************************************************* -------------------------- 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 0.3055891134 8.3155027758 2 0.3527851089 9.5997711422 3 0.3968961946 10.8000948436 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.782429749861208 @@ 3 2 -108.735233754374704 @@ 3 3 -108.691122668654714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4847 % Double Excitation Contribution (+/-): 5.1638 % / 92.3515 % ||T1||/||T2|| : 0.1596 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 | | -0.134680 | | 3 1 | 2 2 | 17 | | 0.048872 | | 3 1 | 3 2 | 18 | | 0.042647 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.621351 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.215747 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.659079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.031526 Printed all double excitations greater than 0.197500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7053 % Double Excitation Contribution (+/-): 12.4338 % / 26.8609 % ||T1||/||T2|| : 1.2429 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 | | 0.764501 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.191700 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.386474 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.343319 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.232700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.155827 Printed all double excitations greater than 0.125371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7811 % Double Excitation Contribution (+/-): 9.3916 % / 12.8273 % ||T1||/||T2|| : 1.8710 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 | | 0.863633 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.205122 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.293871 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.192972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.176387 Printed all double excitations greater than 0.094274 ******************************************************************************* -------------------------- 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 0.2998861886 8.1603182986 2 0.3648012957 9.9267482164 3 0.3774171164 10.2700421627 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.788132674639073 @@ 4 2 -108.723217567632020 @@ 4 3 -108.710601746851694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 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 | | 0.011573 | | 2 3 | 11 1 | 42 | | 0.003513 | | 3 2 | 5 1 | 21 | | -0.011573 | | 3 2 | 11 1 | 27 | | -0.003513 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491520 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491520 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491520 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.003425 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4862 % Double Excitation Contribution : 95.5138 % ||T1||/||T2|| : 0.2167 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 | | 0.136123 | | 2 3 | 2 1 | 33 | | -0.048038 | | 3 2 | 1 1 | 17 | | 0.136123 | | 3 2 | 2 1 | 18 | | -0.048038 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.196053 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479566 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.423429 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.423429 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.479566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.042361 Printed all double excitations greater than 0.195462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | | 0.007852 | | 2 3 | 5 1 | 36 | | -0.006198 | | 3 2 | 1 1 | 17 | | 0.007852 | | 3 2 | 5 1 | 21 | | -0.006198 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.460513 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.521732 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.521732 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.460513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.003014 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- 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 0.2366027926 6.4382894952 2 0.2971650710 8.0862729219 3 0.3907762398 10.6335624017 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.851416070664030 @@ 4 2 -108.790853792245088 @@ 4 3 -108.697242623471681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.0715 % / 99.6829 % ||T1||/||T2|| : 0.0496 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 | | -0.029849 | | 2 3 | 5 1 | 36 | | 0.011227 | | 3 2 | 1 1 | 17 | | -0.029849 | | 3 2 | 5 1 | 21 | | 0.011227 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.487462 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484214 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.484214 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.487462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.009911 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9104 % Double Excitation Contribution (+/-): 0.1613 % / 98.9283 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.062511 | | 3 2 | 1 1 | 17 | | -0.062511 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.492682 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.477994 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477994 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.492682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.019083 Printed all double excitations greater than 0.199088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1318 % Double Excitation Contribution (+/-): 9.4974 % / 80.3708 % ||T1||/||T2|| : 0.3358 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 | | -0.204982 | | 2 3 | 2 1 | 33 | | 0.073615 | | 3 2 | 1 1 | 17 | | 0.204982 | | 3 2 | 2 1 | 18 | | -0.073613 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.257980 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.392789 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.190009 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.406648 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.190019 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.406646 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.392787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.063661 Printed all double excitations greater than 0.189598 ******************************************************************************* -------------------------- 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 0.1770531129 4.8178602796 2 0.2671736775 7.2701655887 3 0.5299491047 14.4206486991 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.910965750427778 @@ 5 2 -108.820845185807755 @@ 5 3 -108.558069758610060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4955 % Double Excitation Contribution : 5.5045 % ||T1||/||T2|| : 4.1433 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 | | -0.681337 | | 7 3 | 1 1 | 73 | | 0.681337 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.084508 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.052143 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.084508 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.052143 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061670 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8824 % Double Excitation Contribution : 5.1176 % ||T1||/||T2|| : 4.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.686053 | | 5 1 | 2 2 | 30 | | -0.213146 | | 6 2 | 1 1 | 57 | | -0.458961 | | 7 3 | 1 1 | 73 | | -0.458961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061846 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.052002 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1850 % Double Excitation Contribution : 6.8150 % ||T1||/||T2|| : 3.6978 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 | | 0.227025 | | 5 1 | 1 2 | 29 | | 0.641055 | | 5 1 | 2 2 | 30 | | 0.425847 | | 6 2 | 1 1 | 57 | | 0.332004 | | 7 3 | 1 1 | 73 | | 0.332004 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.079274 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054129 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070915 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070915 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.071397 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.071397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.193065 Printed all double excitations greater than 0.052211 ******************************************************************************* -------------------------- 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 0.0166765625 0.4537923488 2 0.0943839721 2.5683185289 3 0.2550291599 6.9396964543 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.071342300811168 @@ 5 2 -108.993634891157683 @@ 5 3 -108.832989703405673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.1645 % / 0.4117 % ||T1||/||T2|| : 13.1362 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 | | 0.689257 | | 7 3 | 1 1 | 73 | | 0.689257 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004265 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003467 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004265 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003467 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007033 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006495 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004309 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005231 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003835 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003913 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007033 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006495 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004309 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005231 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003835 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003913 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006268 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004498 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003279 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005108 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003436 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003311 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003339 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003339 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003311 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007667 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004498 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007143 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005064 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006545 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004576 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003852 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003623 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006268 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003436 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003279 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005108 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003221 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003221 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007447 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003118 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003526 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003362 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003526 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004407 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003454 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010452 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005822 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003677 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006648 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010452 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006648 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003419 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003381 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003553 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011808 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003044 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005439 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006454 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004122 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004382 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003610 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003592 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004385 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010643 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003204 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005637 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003414 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010643 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005637 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004385 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006655 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003233 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003156 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003884 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007447 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003118 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010452 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003553 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003526 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003362 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004407 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003454 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006648 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010452 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005822 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003677 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006648 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003381 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003419 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003526 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010643 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005637 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004385 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005439 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006454 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004122 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004382 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003610 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003592 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006655 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003414 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003233 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003156 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010643 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003204 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005637 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004385 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011808 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003044 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003884 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007667 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007143 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005064 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006545 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004576 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003852 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.003036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.0883 % / 0.6359 % ||T1||/||T2|| : 11.7079 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 | | -0.696228 | | 7 3 | 1 1 | 73 | | 0.696228 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.020523 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.1601 % / 0.8425 % ||T1||/||T2|| : 9.9366 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 | | 0.933561 | | 5 1 | 2 2 | 30 | | -0.290358 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028529 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 ******************************************************************************* -------------------------- 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 0.1765220834 4.8034102335 2 0.3065008841 8.3403133167 3 0.5538315867 15.0705240937 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.911496779868074 @@ 6 2 -108.781517979232859 @@ 6 3 -108.534187276571913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5597 % Double Excitation Contribution : 5.4403 % ||T1||/||T2|| : 4.1691 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 | | 0.962109 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108294 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.060911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7908 % Double Excitation Contribution : 4.2092 % ||T1||/||T2|| : 4.7705 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 | | 0.940298 | | 5 2 | 2 1 | 34 | | -0.242618 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.048189 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3280 % Double Excitation Contribution : 43.6720 % ||T1||/||T2|| : 1.1357 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 | | 0.229699 | | 6 1 | 1 1 | 1 | | 0.691622 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.469833 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.173663 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.300748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.150104 Printed all double excitations greater than 0.132170 ******************************************************************************* -------------------------- 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 0.1318127202 3.5868065723 2 0.2596533458 7.0655269537 3 0.5670547048 15.4303434405 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.956206143117342 @@ 6 2 -108.828365517495598 @@ 6 3 -108.520964158484546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8342 % Double Excitation Contribution (+/-): 0.1452 % / 1.0207 % ||T1||/||T2|| : 9.2074 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 | | 0.977004 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025612 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.036015 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.027596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.1166 % / 0.8446 % ||T1||/||T2|| : 10.1510 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 | | 0.944764 | | 5 2 | 2 1 | 34 | | -0.263846 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.019659 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.019772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9046 % Double Excitation Contribution (+/-): 0.1960 % / 10.8994 % ||T1||/||T2|| : 2.8307 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 | | 0.918302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.071003 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.129971 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.067596 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.225571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.188578 Printed all double excitations greater than 0.066620 ******************************************************************************* -------------------------- 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 0.1765220834 4.8034102335 2 0.3065008841 8.3403133167 3 0.5538315867 15.0705240937 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.911496779868074 @@ 7 2 -108.781517979232859 @@ 7 3 -108.534187276571913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5597 % Double Excitation Contribution : 5.4403 % ||T1||/||T2|| : 4.1691 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 | | 0.962109 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.060911 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7908 % Double Excitation Contribution : 4.2092 % ||T1||/||T2|| : 4.7705 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 | | 0.940298 | | 5 3 | 2 1 | 42 | | -0.242618 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.048189 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3280 % Double Excitation Contribution : 43.6720 % ||T1||/||T2|| : 1.1357 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 | | 0.229699 | | 7 1 | 1 1 | 1 | | 0.691622 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.173663 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.469833 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.300748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.150104 Printed all double excitations greater than 0.132170 ******************************************************************************* -------------------------- 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 0.1318127202 3.5868065723 2 0.2596533458 7.0655269537 3 0.5670547048 15.4303434405 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.956206143117356 @@ 7 2 -108.828365517495598 @@ 7 3 -108.520964158484560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8342 % Double Excitation Contribution (+/-): 0.1452 % / 1.0207 % ||T1||/||T2|| : 9.2074 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 | | 0.977004 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.036015 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025612 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.027596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.1166 % / 0.8446 % ||T1||/||T2|| : 10.1510 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 | | 0.944764 | | 5 3 | 2 1 | 42 | | -0.263846 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.019659 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.019772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9046 % Double Excitation Contribution (+/-): 0.1960 % / 10.8994 % ||T1||/||T2|| : 2.8307 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 | | 0.918302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.129971 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.071003 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.067596 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.225571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.188578 Printed all double excitations greater than 0.066620 ******************************************************************************* -------------------------- 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 0.1535413248 4.1780719805 2 0.1770534654 4.8178698734 3 0.6818640867 18.5544656416 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.934477538513448 @@ 8 2 -108.910965397861617 @@ 8 3 -108.406154776609242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2265 % Double Excitation Contribution : 3.7735 % ||T1||/||T2|| : 5.0498 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 | | 0.687010 | | 7 2 | 1 1 | 17 | | -0.687009 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042340 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4955 % Double Excitation Contribution : 5.5045 % ||T1||/||T2|| : 4.1433 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 | | 0.681337 | | 7 2 | 1 1 | 17 | | 0.681337 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.047307 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.047307 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061671 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061671 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.047268 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.047268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9557 % Double Excitation Contribution : 18.0443 % ||T1||/||T2|| : 2.1312 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 | | 0.630451 | | 7 2 | 2 1 | 18 | | 0.630415 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.152734 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.112429 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.152739 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.112425 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161776 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.181059 Printed all double excitations greater than 0.084957 ******************************************************************************* -------------------------- 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 0.0943839055 2.5683167149 2 0.1350915038 3.6760268139 3 0.6849470063 18.6383561513 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.993634957820419 @@ 8 2 -108.952927359470223 @@ 8 3 -108.403071857010403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.0883 % / 0.6359 % ||T1||/||T2|| : 11.7079 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 | | 0.696227 | | 7 2 | 1 1 | 17 | | 0.696227 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004437 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003662 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004437 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003662 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.008033 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006595 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004841 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.008033 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006595 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004841 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006132 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003830 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004416 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006132 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003830 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004416 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009341 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006753 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005356 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005546 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003666 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015982 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008520 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008091 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009341 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006753 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005356 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005546 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003666 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015982 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008520 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008091 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006954 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010756 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003812 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003459 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006720 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.005937 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003770 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003746 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012136 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.003920 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006274 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003424 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004027 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003458 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003582 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005032 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003485 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010701 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005633 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004438 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003821 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006954 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003459 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.005937 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003770 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010756 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006720 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003746 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003812 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010701 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.003920 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006274 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003424 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003458 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004027 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003485 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003582 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005032 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005633 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004438 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012136 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003821 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005276 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005239 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003642 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012310 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006577 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005750 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007020 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003872 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003491 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005663 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005721 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003524 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004598 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.003746 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003410 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006395 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004236 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005276 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005239 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003642 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005750 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005663 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003410 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006395 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003872 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004236 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005721 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003524 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003746 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012310 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006577 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007020 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004598 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.003404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1032 % / 1.0667 % ||T1||/||T2|| : 9.1914 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 | | -0.696197 | | 7 2 | 1 1 | 17 | | 0.696197 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022126 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022126 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030388 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4712 % Double Excitation Contribution (+/-): 1.0225 % / 4.5062 % ||T1||/||T2|| : 4.1337 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 | | 0.674508 | | 7 2 | 2 1 | 18 | | 0.674522 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.060999 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.088749 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.060998 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.062549 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.088750 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.062548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194393 Printed all double excitations greater than 0.047027 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 : -109.0880188632871892 Iter. 1: Coupled cluster CC3 energy : -109.1793092850053455 Iter. 2: Coupled cluster CC3 energy : -109.1472757375766065 Iter. 3: Coupled cluster CC3 energy : -109.1500320705500400 Iter. 4: Coupled cluster CC3 energy : -109.1519494188537323 Iter. 5: Coupled cluster CC3 energy : -109.1530836660443669 Iter. 6: Coupled cluster CC3 energy : -109.1539743746706677 Iter. 7: Coupled cluster CC3 energy : -109.1544598453312744 Iter. 8: Coupled cluster CC3 energy : -109.1545248234996563 Iter. 9: Coupled cluster CC3 energy : -109.1545390518467968 Iter. 10: Coupled cluster CC3 energy : -109.1545319570939370 Iter. 11: Coupled cluster CC3 energy : -109.1545374386868019 Iter. 12: Coupled cluster CC3 energy : -109.1545395968887959 Iter. 13: Coupled cluster CC3 energy : -109.1545422382480410 Iter. 14: Coupled cluster CC3 energy : -109.1545433107726666 Iter. 15: Coupled cluster CC3 energy : -109.1545435417721848 Iter. 16: Coupled cluster CC3 energy : -109.1545436108437457 Iter. 17: Coupled cluster CC3 energy : -109.1545436066427186 CC3 energy converged to within 0.10D-07 is -109.154543606643 Final 2-norm of the CC vector function: 5.29917329D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total RSTAR energy: -109.0880188633 Total CC3 energy: -109.1545436066 +--------------------------------------------+ ! 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= 0.364799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1689562264 4.5975327916 2 0.2426010958 6.6015116279 3 0.2952651602 8.0345737192 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.985587380229319 @@ 1 2 -108.911942510829391 @@ 1 3 -108.859278446400225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8412 % Double Excitation Contribution : 99.1588 % ||T1||/||T2|| : 0.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.018745 | | 2 2 | 1 1 | 55 | | -0.054780 | | 2 2 | 2 1 | 56 | | 0.022714 | | 3 3 | 1 1 | 70 | | -0.054780 | | 3 3 | 2 1 | 71 | | 0.022714 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398059 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.220098 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398059 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.018343 Printed all double excitations greater than 0.199157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012687 | | 2 2 | 11 1 | 65 | | 0.004034 | | 3 3 | 5 1 | 74 | | 0.012687 | | 3 3 | 11 1 | 80 | | 0.004034 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281929 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563861 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281929 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281931 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563863 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.003770 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9211 % Double Excitation Contribution : 98.0789 % ||T1||/||T2|| : 0.1400 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 | | -0.085509 | | 2 2 | 2 1 | 56 | | 0.034906 | | 3 3 | 1 1 | 70 | | 0.085508 | | 3 3 | 2 1 | 71 | | -0.034906 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.507049 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.507047 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.348710 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.348713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8800 Printed all single excitations greater than 0.027721 Printed all double excitations greater than 0.198070 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= 0.295265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171524 4.667408 2 0.244963 6.665793 3 0.298279 8.116578 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= 0.298279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171424 4.664687 2 0.244864 6.663080 3 0.298157 8.113255 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= 0.298157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171428 4.664806 2 0.244868 6.663190 3 0.298162 8.113388 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 -108.856382062092948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8602 % Double Excitation Contribution : 99.1398 % ||T1||/||T2|| : 0.0931 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 | | -0.055508 | | 2 2 | 2 1 | 56 | | 0.022952 | | 3 3 | 1 1 | 70 | | -0.055508 | | 3 3 | 2 1 | 71 | | 0.022952 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398232 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219909 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398232 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.018549 Printed all double excitations greater than 0.199138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0356 % Double Excitation Contribution : 99.9644 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012701 | | 2 2 | 11 1 | 65 | | 0.004035 | | 3 3 | 5 1 | 74 | | 0.012701 | | 3 3 | 11 1 | 80 | | 0.004035 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281919 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563839 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281919 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281920 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563839 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.003774 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1008 % Double Excitation Contribution : 97.8992 % ||T1||/||T2|| : 0.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.089840 | | 2 2 | 2 1 | 56 | | 0.036113 | | 3 3 | 1 1 | 70 | | 0.089840 | | 3 3 | 2 1 | 71 | | -0.036113 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.513781 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.513781 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.337434 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.337433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8800 Printed all single excitations greater than 0.028989 Printed all double excitations greater than 0.197888 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= 0.244868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173314 4.716101 2 0.246598 6.710281 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= 0.246598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173254 4.714472 2 0.246543 6.708782 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 -108.908000389527245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8749 % Double Excitation Contribution : 99.1251 % ||T1||/||T2|| : 0.0939 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 | | -0.056057 | | 2 2 | 2 1 | 56 | | 0.023140 | | 3 3 | 1 1 | 70 | | -0.056057 | | 3 3 | 2 1 | 71 | | 0.023140 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398347 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219782 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398347 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.018707 Printed all double excitations greater than 0.199123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 59 | | 0.012711 | | 2 2 | 11 1 | 65 | | 0.004036 | | 3 3 | 5 1 | 74 | | 0.012711 | | 3 3 | 11 1 | 80 | | 0.004036 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281911 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563823 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281911 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281912 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563823 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.003777 Printed all double excitations greater than 0.199964 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175715 4.781456 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175634 4.779255 Converged root to diff. 0.000081 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.978909217043096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8933 % Double Excitation Contribution : 99.1067 % ||T1||/||T2|| : 0.0949 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 | | -0.056730 | | 2 2 | 2 1 | 56 | | 0.023370 | | 3 3 | 1 1 | 70 | | -0.056730 | | 3 3 | 2 1 | 71 | | 0.023370 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398546 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219586 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398546 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.018903 Printed all double excitations greater than 0.199105 -------------------------- 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= 0.516977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3235470261 8.8041624368 2 0.3382827941 9.2051430816 3 0.4851569539 13.2017922741 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.830996580558732 @@ 1 2 -108.816260812551704 @@ 1 3 -108.669386652766690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5732 % Double Excitation Contribution (+/-): 5.8552 % / 88.5716 % ||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 | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.222311 | | 5 5 | 2 1 | 86 | | 0.055142 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.210063 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.616757 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.616757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.047215 Printed all double excitations greater than 0.194347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1838 % Double Excitation Contribution (+/-): 61.8251 % / 36.9911 % ||T1||/||T2|| : 0.1095 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 | | -0.043679 | | 1 1 | 2 2 | 29 | | 0.027039 | | 1 1 | 6 2 | 33 | | 0.022189 | | 2 2 | 1 1 | 55 | | 0.034867 | | 3 3 | 1 1 | 70 | | 0.034867 | | 5 5 | 1 1 | 85 | | 0.066478 | | 5 5 | 2 1 | 86 | | -0.023980 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267148 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.333179 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267148 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.333179 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.669637 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.232042 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.232042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.021760 Printed all double excitations greater than 0.198813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1736 % Double Excitation Contribution (+/-): 1.0444 % / 2.7820 % ||T1||/||T2|| : 5.0134 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 | | 0.929712 | | 5 5 | 1 1 | 85 | | -0.199423 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069832 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069832 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.067238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039122 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= 0.485157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325122 8.847013 2 0.340067 9.253698 3 0.486246 13.231435 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= 0.486246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325071 8.845629 2 0.340007 9.252073 3 0.486217 13.230634 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.668326732592732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5757 % Double Excitation Contribution (+/-): 5.4970 % / 88.9272 % ||T1||/||T2|| : 0.2430 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 | | -0.222121 | | 5 5 | 2 1 | 86 | | 0.055060 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.203511 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.618514 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.618514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.047226 Printed all double excitations greater than 0.194344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2009 % Double Excitation Contribution (+/-): 62.2150 % / 36.5841 % ||T1||/||T2|| : 0.1103 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 | | -0.043957 | | 1 1 | 2 2 | 29 | | 0.027383 | | 1 1 | 6 2 | 33 | | 0.022155 | | 2 2 | 1 1 | 55 | | 0.032718 | | 3 3 | 1 1 | 70 | | 0.032718 | | 5 5 | 1 1 | 85 | | 0.069433 | | 5 5 | 2 1 | 86 | | -0.024703 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267846 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.334228 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267846 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.334228 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.671895 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.226453 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.226453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.021917 Printed all double excitations greater than 0.198795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2144 % Double Excitation Contribution (+/-): 1.0261 % / 2.7595 % ||T1||/||T2|| : 5.0414 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 | | 0.928720 | | 5 5 | 1 1 | 85 | | -0.202701 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069351 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069351 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.066873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038913 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= 0.340007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331710 9.026276 2 0.347537 9.456964 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= 0.347537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331391 9.017604 2 0.347173 9.447051 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= 0.347173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331406 9.018010 2 0.347190 9.447525 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.807353454610578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5873 % Double Excitation Contribution (+/-): 4.2680 % / 90.1447 % ||T1||/||T2|| : 0.2433 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 | | -0.221457 | | 5 5 | 2 1 | 86 | | 0.054850 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624428 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.047275 Printed all double excitations greater than 0.194332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2995 % Double Excitation Contribution (+/-): 63.5488 % / 35.1518 % ||T1||/||T2|| : 0.1147 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 | | -0.045201 | | 1 1 | 2 2 | 29 | | 0.028698 | | 2 2 | 1 1 | 55 | | 0.024486 | | 3 3 | 1 1 | 70 | | 0.024486 | | 5 5 | 1 1 | 85 | | 0.080496 | | 5 5 | 2 1 | 86 | | -0.027428 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.269998 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.337619 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.269998 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.337619 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.679748 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.206003 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.206003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.022799 Printed all double excitations greater than 0.198696 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332076 9.036244 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332049 9.035510 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.822494704814545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5911 % Double Excitation Contribution (+/-): 4.1532 % / 90.2557 % ||T1||/||T2|| : 0.2434 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 | | -0.221460 | | 5 5 | 2 1 | 86 | | 0.054844 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624962 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.047291 Printed all double excitations greater than 0.194328 ******************************************************************************* -------------------------- 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= 0.461934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525472316 6.8721597508 2 0.3462668160 9.4223993703 3 0.3966113729 10.7923444495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.901996375022179 @@ 2 2 -108.808276790608090 @@ 2 3 -108.757932233761466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4487 % Double Excitation Contribution : 93.5513 % ||T1||/||T2|| : 0.2625 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 | | -0.074298 | | 6 5 | 1 1 | 66 | | 0.233879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.225971 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709890 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.567544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.050789 Printed all double excitations greater than 0.193444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0319 % Double Excitation Contribution : 98.9681 % ||T1||/||T2|| : 0.1021 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 | | -0.027194 | | 2 1 | 1 2 | 16 | | 0.041742 | | 2 1 | 2 2 | 17 | | -0.020830 | | 6 5 | 1 1 | 66 | | -0.082183 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.430514 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822733 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.224289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.020317 Printed all double excitations greater than 0.198965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0602 % Double Excitation Contribution : 92.9398 % ||T1||/||T2|| : 0.2756 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 | | 0.070356 | | 6 5 | 1 1 | 66 | | 0.245247 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.704827 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.530849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.053142 Printed all double excitations greater than 0.192811 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= 0.396611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256053 6.967546 2 0.349679 9.515247 3 0.399056 10.858873 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= 0.399056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255925 6.964080 2 0.349555 9.511889 3 0.398969 10.856488 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.755574984057333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6685 % Double Excitation Contribution : 93.3315 % ||T1||/||T2|| : 0.2673 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 | | -0.075933 | | 6 5 | 1 1 | 66 | | 0.237853 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224969 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709517 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.051647 Printed all double excitations greater than 0.193216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0919 % Double Excitation Contribution : 98.9081 % ||T1||/||T2|| : 0.1051 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 | | -0.028322 | | 2 1 | 1 2 | 16 | | 0.042533 | | 2 1 | 2 2 | 17 | | -0.020974 | | 6 5 | 1 1 | 66 | | -0.084895 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.427925 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822924 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.226187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.020899 Printed all double excitations greater than 0.198905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3852 % Double Excitation Contribution : 92.6148 % ||T1||/||T2|| : 0.2824 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 | | 0.071295 | | 6 5 | 1 1 | 66 | | 0.251275 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.703251 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.529499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.054352 Printed all double excitations greater than 0.192473 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= 0.349555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258431 7.032262 2 0.352006 9.578569 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= 0.352006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258310 7.028965 2 0.351888 9.575349 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= 0.351888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258316 7.029134 2 0.351893 9.575504 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.802650299703743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8227 % Double Excitation Contribution : 93.1773 % ||T1||/||T2|| : 0.2706 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 | | -0.077053 | | 6 5 | 1 1 | 66 | | 0.240600 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224282 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709275 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.052241 Printed all double excitations greater than 0.193057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1347 % Double Excitation Contribution : 98.8653 % ||T1||/||T2|| : 0.1071 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 | | -0.029145 | | 2 1 | 1 2 | 16 | | 0.043043 | | 6 5 | 1 1 | 66 | | -0.086783 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.426157 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823026 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.227523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.021305 Printed all double excitations greater than 0.198862 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262737 7.149425 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262539 7.144056 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262549 7.144310 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.891995027990063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1006 % Double Excitation Contribution : 92.8994 % ||T1||/||T2|| : 0.2765 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 | | -0.078962 | | 6 5 | 1 1 | 66 | | 0.245492 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.223113 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.708863 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.564536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.053294 Printed all double excitations greater than 0.192769 ******************************************************************************* -------------------------- 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= 0.396896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2158384047 5.8732617572 2 0.2657818791 7.2322928277 3 0.3278744803 8.9219184549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.938705201956992 @@ 2 2 -108.888761727560819 @@ 2 3 -108.826669126387017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2548 % Double Excitation Contribution (+/-): 4.0508 % / 93.6944 % ||T1||/||T2|| : 0.1519 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 | | -0.105940 | | 2 1 | 2 2 | 17 | | 0.045527 | | 2 1 | 3 2 | 18 | | 0.038337 | | 6 5 | 1 1 | 66 | | -0.080996 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635873 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.662362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.030032 Printed all double excitations greater than 0.197732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0846 % Double Excitation Contribution (+/-): 33.7986 % / 53.1168 % ||T1||/||T2|| : 0.3880 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 | | 0.353551 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.568278 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.578437 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204396 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.352008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.072345 Printed all double excitations greater than 0.186457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4382 % Double Excitation Contribution (+/-): 0.8223 % / 96.7395 % ||T1||/||T2|| : 0.1581 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 | | 0.062341 | | 2 1 | 1 2 | 16 | | 0.074988 | | 6 5 | 1 1 | 66 | | -0.109858 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.409697 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.809070 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.254688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.031229 Printed all double excitations greater than 0.197547 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= 0.327874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219343 5.968632 2 0.269830 7.342455 3 0.331364 9.016865 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= 0.331364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219171 5.963946 2 0.269635 7.337151 3 0.331193 9.012207 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= 0.331193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219179 5.964176 2 0.269644 7.337383 3 0.331201 9.012424 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.823343094144221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2277 % Double Excitation Contribution (+/-): 4.0735 % / 93.6988 % ||T1||/||T2|| : 0.1509 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 | | -0.107817 | | 2 1 | 2 2 | 17 | | 0.045697 | | 2 1 | 3 2 | 18 | | 0.038582 | | 6 5 | 1 1 | 66 | | -0.076339 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635948 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.029851 Printed all double excitations greater than 0.197760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6343 % Double Excitation Contribution (+/-): 33.5304 % / 52.8352 % ||T1||/||T2|| : 0.3973 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 | | 0.360851 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.566008 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576753 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205201 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.350483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.073849 Printed all double excitations greater than 0.185866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7989 % Double Excitation Contribution (+/-): 0.8830 % / 96.3181 % ||T1||/||T2|| : 0.1697 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 | | 0.064760 | | 2 1 | 1 2 | 16 | | 0.076597 | | 6 5 | 1 1 | 66 | | -0.122676 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.408987 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.807579 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.252230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.033460 Printed all double excitations greater than 0.197181 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= 0.269644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222120 6.044179 2 0.273020 7.429264 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= 0.273020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221963 6.039908 2 0.272845 7.424500 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= 0.272845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221971 6.040129 2 0.272853 7.424721 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.881690140364910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2098 % Double Excitation Contribution (+/-): 4.0904 % / 93.6998 % ||T1||/||T2|| : 0.1503 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 | | -0.109347 | | 2 1 | 2 2 | 17 | | 0.045853 | | 2 1 | 3 2 | 18 | | 0.038790 | | 6 5 | 1 1 | 66 | | -0.072555 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636019 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.029731 Printed all double excitations greater than 0.197778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1197 % Double Excitation Contribution (+/-): 33.2908 % / 52.5895 % ||T1||/||T2|| : 0.4055 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 | | 0.367181 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.563965 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575287 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205755 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.349186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.075152 Printed all double excitations greater than 0.185343 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224282 6.103019 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224179 6.100222 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224184 6.100346 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.930360024930010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1989 % Double Excitation Contribution (+/-): 4.1001 % / 93.7011 % ||T1||/||T2|| : 0.1499 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 | | -0.110529 | | 2 1 | 2 2 | 17 | | 0.045980 | | 2 1 | 3 2 | 18 | | 0.038952 | | 6 5 | 1 1 | 66 | | -0.069661 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636050 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.029657 Printed all double excitations greater than 0.197789 ******************************************************************************* -------------------------- 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= 0.461934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525472316 6.8721597508 2 0.3462668160 9.4223993703 3 0.3966113729 10.7923444495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.901996375022179 @@ 3 2 -108.808276790608090 @@ 3 3 -108.757932233761466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4487 % Double Excitation Contribution : 93.5513 % ||T1||/||T2|| : 0.2625 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 | | -0.074298 | | 7 5 | 1 1 | 66 | | 0.233879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709890 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.225971 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.567544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.050789 Printed all double excitations greater than 0.193444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0319 % Double Excitation Contribution : 98.9681 % ||T1||/||T2|| : 0.1021 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 | | -0.027194 | | 3 1 | 1 2 | 16 | | 0.041742 | | 3 1 | 2 2 | 17 | | -0.020830 | | 7 5 | 1 1 | 66 | | -0.082183 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.430514 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.224289 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.020317 Printed all double excitations greater than 0.198965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0602 % Double Excitation Contribution : 92.9398 % ||T1||/||T2|| : 0.2756 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 | | 0.070356 | | 7 5 | 1 1 | 66 | | 0.245247 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.704827 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.530849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.053142 Printed all double excitations greater than 0.192811 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= 0.396611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256053 6.967546 2 0.349679 9.515247 3 0.399056 10.858873 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= 0.399056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255925 6.964080 2 0.349555 9.511889 3 0.398969 10.856488 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.755574984057318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6685 % Double Excitation Contribution : 93.3315 % ||T1||/||T2|| : 0.2673 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 | | -0.075933 | | 7 5 | 1 1 | 66 | | 0.237853 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709517 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224969 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.051647 Printed all double excitations greater than 0.193216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0919 % Double Excitation Contribution : 98.9081 % ||T1||/||T2|| : 0.1051 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 | | -0.028322 | | 3 1 | 1 2 | 16 | | 0.042533 | | 3 1 | 2 2 | 17 | | -0.020974 | | 7 5 | 1 1 | 66 | | -0.084895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.427925 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.226187 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.020899 Printed all double excitations greater than 0.198905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3852 % Double Excitation Contribution : 92.6148 % ||T1||/||T2|| : 0.2824 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 | | 0.071295 | | 7 5 | 1 1 | 66 | | 0.251275 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.703251 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.529499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.054352 Printed all double excitations greater than 0.192473 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= 0.349555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258431 7.032262 2 0.352006 9.578569 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= 0.352006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258310 7.028965 2 0.351888 9.575349 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= 0.351888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258316 7.029134 2 0.351893 9.575504 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.802650299703728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8227 % Double Excitation Contribution : 93.1773 % ||T1||/||T2|| : 0.2706 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 | | -0.077053 | | 7 5 | 1 1 | 66 | | 0.240600 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709275 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224282 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.052241 Printed all double excitations greater than 0.193057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1347 % Double Excitation Contribution : 98.8653 % ||T1||/||T2|| : 0.1071 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 | | -0.029145 | | 3 1 | 1 2 | 16 | | 0.043043 | | 7 5 | 1 1 | 66 | | -0.086783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.426157 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.227523 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.021305 Printed all double excitations greater than 0.198862 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262737 7.149425 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262539 7.144056 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262549 7.144310 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.891995027990063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1006 % Double Excitation Contribution : 92.8994 % ||T1||/||T2|| : 0.2765 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 | | -0.078962 | | 7 5 | 1 1 | 66 | | 0.245492 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.708863 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.223113 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.564536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.053294 Printed all double excitations greater than 0.192769 ******************************************************************************* -------------------------- 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= 0.396896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2158384047 5.8732617572 2 0.2657818791 7.2322928277 3 0.3278744803 8.9219184549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.938705201956992 @@ 3 2 -108.888761727560819 @@ 3 3 -108.826669126387017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2548 % Double Excitation Contribution (+/-): 4.0508 % / 93.6944 % ||T1||/||T2|| : 0.1519 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 | | -0.105940 | | 3 1 | 2 2 | 17 | | 0.045527 | | 3 1 | 3 2 | 18 | | 0.038337 | | 7 5 | 1 1 | 66 | | -0.080996 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635873 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.662362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.030032 Printed all double excitations greater than 0.197732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0846 % Double Excitation Contribution (+/-): 33.7986 % / 53.1168 % ||T1||/||T2|| : 0.3880 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 | | 0.353551 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204396 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.578437 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568278 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.352008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.072345 Printed all double excitations greater than 0.186457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4382 % Double Excitation Contribution (+/-): 0.8223 % / 96.7395 % ||T1||/||T2|| : 0.1581 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 | | 0.062341 | | 3 1 | 1 2 | 16 | | 0.074988 | | 7 5 | 1 1 | 66 | | -0.109858 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.409697 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.254688 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.809070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.031229 Printed all double excitations greater than 0.197547 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= 0.327874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219343 5.968632 2 0.269830 7.342455 3 0.331364 9.016865 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= 0.331364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219171 5.963946 2 0.269635 7.337151 3 0.331193 9.012207 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= 0.331193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219179 5.964176 2 0.269644 7.337383 3 0.331201 9.012424 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.823343094144221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2277 % Double Excitation Contribution (+/-): 4.0735 % / 93.6988 % ||T1||/||T2|| : 0.1509 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 | | -0.107817 | | 3 1 | 2 2 | 17 | | 0.045697 | | 3 1 | 3 2 | 18 | | 0.038582 | | 7 5 | 1 1 | 66 | | -0.076339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635948 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.029851 Printed all double excitations greater than 0.197760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6343 % Double Excitation Contribution (+/-): 33.5304 % / 52.8352 % ||T1||/||T2|| : 0.3973 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 | | 0.360851 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205201 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576753 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.566008 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.350483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.073849 Printed all double excitations greater than 0.185866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7989 % Double Excitation Contribution (+/-): 0.8830 % / 96.3181 % ||T1||/||T2|| : 0.1697 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 | | 0.064760 | | 3 1 | 1 2 | 16 | | 0.076597 | | 7 5 | 1 1 | 66 | | -0.122676 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.408987 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.252230 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.807579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.033460 Printed all double excitations greater than 0.197181 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= 0.269644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222120 6.044179 2 0.273020 7.429264 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= 0.273020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221963 6.039908 2 0.272845 7.424500 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= 0.272845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221971 6.040129 2 0.272853 7.424721 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 -108.881690140364924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2098 % Double Excitation Contribution (+/-): 4.0904 % / 93.6998 % ||T1||/||T2|| : 0.1503 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 | | -0.109347 | | 3 1 | 2 2 | 17 | | 0.045853 | | 3 1 | 3 2 | 18 | | 0.038790 | | 7 5 | 1 1 | 66 | | -0.072555 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636019 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.029731 Printed all double excitations greater than 0.197778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1197 % Double Excitation Contribution (+/-): 33.2908 % / 52.5895 % ||T1||/||T2|| : 0.4055 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 | | 0.367181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205755 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575287 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.563965 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.349186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.075152 Printed all double excitations greater than 0.185343 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224282 6.103019 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224179 6.100222 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224184 6.100346 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.930360024930010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1989 % Double Excitation Contribution (+/-): 4.1001 % / 93.7011 % ||T1||/||T2|| : 0.1499 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 | | -0.110529 | | 3 1 | 2 2 | 17 | | 0.045980 | | 3 1 | 3 2 | 18 | | 0.038952 | | 7 5 | 1 1 | 66 | | -0.069661 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636050 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.029657 Printed all double excitations greater than 0.197789 ******************************************************************************* -------------------------- 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= 0.377417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421584215 6.5894658482 2 0.2946961195 8.0190893326 3 0.3069391521 8.3522391973 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.912385185102096 @@ 4 2 -108.859847487153004 @@ 4 3 -108.847604454527442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5895 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 | | 0.011048 | | 2 3 | 11 1 | 42 | | 0.003513 | | 3 2 | 5 1 | 21 | | -0.011048 | | 3 2 | 11 1 | 27 | | -0.003513 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491118 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491118 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491118 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.003283 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0240 % Double Excitation Contribution : 98.9760 % ||T1||/||T2|| : 0.1017 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 | | 0.062366 | | 2 3 | 2 1 | 33 | | -0.025543 | | 2 3 | 3 1 | 34 | | -0.020285 | | 3 2 | 1 1 | 17 | | 0.062366 | | 3 2 | 2 1 | 18 | | -0.025543 | | 3 2 | 3 1 | 19 | | -0.020285 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.288447 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.630814 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.630814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.020239 Printed all double excitations greater than 0.198973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9736 % Double Excitation Contribution : 99.0264 % ||T1||/||T2|| : 0.0992 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 | | 0.062768 | | 2 3 | 2 1 | 33 | | -0.023206 | | 3 2 | 1 1 | 17 | | 0.062768 | | 3 2 | 2 1 | 18 | | -0.023206 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.658426 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.658426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.019734 Printed all double excitations greater than 0.199024 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= 0.306939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244576 6.655254 2 0.297787 8.103205 3 0.309551 8.423314 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= 0.309551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244488 6.652869 2 0.297680 8.100285 3 0.309456 8.420738 Converged root to diff. 0.000095 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.845087181579117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||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 | | 0.011061 | | 2 3 | 11 1 | 42 | | 0.003514 | | 3 2 | 5 1 | 21 | | -0.011061 | | 3 2 | 11 1 | 27 | | -0.003514 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491102 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491102 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491102 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003287 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1232 % Double Excitation Contribution : 98.8768 % ||T1||/||T2|| : 0.1066 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 | | 0.065639 | | 2 3 | 2 1 | 33 | | -0.026452 | | 3 2 | 1 1 | 17 | | 0.065639 | | 3 2 | 2 1 | 18 | | -0.026452 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284908 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.628290 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.628290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.021196 Printed all double excitations greater than 0.198874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9645 % Double Excitation Contribution : 99.0355 % ||T1||/||T2|| : 0.0987 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 | | 0.062594 | | 2 3 | 2 1 | 33 | | -0.022918 | | 3 2 | 1 1 | 17 | | 0.062594 | | 3 2 | 2 1 | 18 | | -0.022918 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.655793 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.655793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.019642 Printed all double excitations greater than 0.199033 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= 0.297680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244884 6.663628 2 0.298176 8.113779 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= 0.298176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244867 6.663179 2 0.298155 8.113218 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.856388327051235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||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 | | 0.011059 | | 2 3 | 11 1 | 42 | | 0.003514 | | 3 2 | 5 1 | 21 | | -0.011059 | | 3 2 | 11 1 | 27 | | -0.003514 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491100 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491100 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491100 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003286 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1398 % Double Excitation Contribution : 98.8602 % ||T1||/||T2|| : 0.1074 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 | | 0.066168 | | 2 3 | 2 1 | 33 | | -0.026603 | | 3 2 | 1 1 | 17 | | 0.066168 | | 3 2 | 2 1 | 18 | | -0.026603 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284445 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.627771 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.627771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.021352 Printed all double excitations greater than 0.198857 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246599 6.710290 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246543 6.708783 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 -108.908000377860148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011071 | | 2 3 | 11 1 | 42 | | 0.003515 | | 3 2 | 5 1 | 21 | | -0.011071 | | 3 2 | 11 1 | 27 | | -0.003515 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491088 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491088 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491088 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003290 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= 0.390776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1719423680 4.6787898380 2 0.2238412982 6.0910315672 3 0.3238991714 8.8137447995 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982601238628860 @@ 4 2 -108.930702308450293 @@ 4 3 -108.830644435197243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2558 % Double Excitation Contribution (+/-): 0.0643 % / 99.6799 % ||T1||/||T2|| : 0.0506 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 | | -0.031152 | | 2 3 | 5 1 | 36 | | 0.010786 | | 3 2 | 1 1 | 17 | | -0.031152 | | 3 2 | 5 1 | 21 | | 0.010786 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.480997 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488118 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.488118 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.480997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.010116 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7578 % Double Excitation Contribution (+/-): 0.2077 % / 99.0345 % ||T1||/||T2|| : 0.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.057326 | | 3 2 | 1 1 | 17 | | -0.057326 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.460393 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.502064 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.502064 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.460393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.017411 Printed all double excitations greater than 0.199241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2000 % Double Excitation Contribution (+/-): 10.6111 % / 86.1889 % ||T1||/||T2|| : 0.1818 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 | | -0.110707 | | 2 3 | 2 1 | 33 | | 0.047706 | | 3 2 | 1 1 | 17 | | 0.110707 | | 3 2 | 2 1 | 18 | | -0.047706 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.391216 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.424290 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204825 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.346659 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204825 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.346659 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.424289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.035777 Printed all double excitations greater than 0.196774 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= 0.323899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174450 4.747037 2 0.226737 6.169828 3 0.326825 8.893362 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= 0.326825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174343 4.744111 2 0.226615 6.166513 3 0.326702 8.890011 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= 0.326702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174347 4.744234 2 0.226620 6.166654 3 0.326707 8.890141 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 -108.827836917171098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2546 % Double Excitation Contribution (+/-): 0.0642 % / 99.6813 % ||T1||/||T2|| : 0.0505 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 | | -0.031043 | | 2 3 | 5 1 | 36 | | 0.010794 | | 3 2 | 1 1 | 17 | | -0.031043 | | 3 2 | 5 1 | 21 | | 0.010794 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481124 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487980 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487980 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010091 Printed all double excitations greater than 0.199745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7573 % Double Excitation Contribution (+/-): 0.2027 % / 99.0400 % ||T1||/||T2|| : 0.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.057270 | | 3 2 | 1 1 | 17 | | -0.057270 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.461724 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.501121 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.501121 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.461724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.017404 Printed all double excitations greater than 0.199241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4163 % Double Excitation Contribution (+/-): 10.6167 % / 85.9670 % ||T1||/||T2|| : 0.1881 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 | | -0.114924 | | 2 3 | 2 1 | 33 | | 0.048578 | | 3 2 | 1 1 | 17 | | 0.114924 | | 3 2 | 2 1 | 18 | | -0.048578 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.384746 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.423287 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204787 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.349828 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204787 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.349827 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.423286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.036967 Printed all double excitations greater than 0.196554 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= 0.226620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177866 4.839985 2 0.230652 6.276367 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= 0.230652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177729 4.836249 2 0.230496 6.272116 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= 0.230496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177734 4.836394 2 0.230502 6.272279 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.924041571567713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2533 % Double Excitation Contribution (+/-): 0.0639 % / 99.6827 % ||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 | | -0.030930 | | 2 3 | 5 1 | 36 | | 0.010815 | | 3 2 | 1 1 | 17 | | -0.030930 | | 3 2 | 5 1 | 21 | | 0.010815 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481402 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487691 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487691 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010067 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7573 % Double Excitation Contribution (+/-): 0.1962 % / 99.0465 % ||T1||/||T2|| : 0.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.057227 | | 3 2 | 1 1 | 17 | | -0.057227 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.463582 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.499769 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.499769 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.017405 Printed all double excitations greater than 0.199241 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179489 4.884143 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179431 4.882577 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.975112195739214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2529 % Double Excitation Contribution (+/-): 0.0639 % / 99.6832 % ||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 | | -0.030886 | | 2 3 | 5 1 | 36 | | 0.010825 | | 3 2 | 1 1 | 17 | | -0.030886 | | 3 2 | 5 1 | 21 | | 0.010825 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481463 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487621 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487621 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.010058 Printed all double excitations greater than 0.199747 ******************************************************************************* -------------------------- 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= 0.529949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0890125258 2.4221540386 2 0.1119089314 3.0451969295 3 0.3819303120 10.3928524620 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.065531080858037 @@ 5 2 -109.042634675220356 @@ 5 3 -108.772613294614658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6414 % Double Excitation Contribution : 3.3586 % ||T1||/||T2|| : 5.3642 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 | | 0.240096 | | 6 2 | 1 1 | 57 | | -0.662987 | | 7 3 | 1 1 | 73 | | -0.662987 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060556 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4224 % Double Excitation Contribution : 3.5776 % ||T1||/||T2|| : 5.1915 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 | | -0.692408 | | 7 3 | 1 1 | 73 | | 0.692408 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072562 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5669 % Double Excitation Contribution : 7.4331 % ||T1||/||T2|| : 3.5289 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 | | 0.910473 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097571 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061645 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.055380 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060422 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.055380 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060422 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.067717 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.067717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054527 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= 0.381930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126532 3.443104 2 0.135914 3.698414 3 0.398528 10.844498 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= 0.398528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125105 3.404277 2 0.131661 3.582678 3 0.396799 10.797439 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= 0.396799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125254 3.408330 2 0.132115 3.595036 3 0.396982 10.802439 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= 0.396982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125238 3.407911 2 0.132071 3.593848 3 0.396965 10.801972 Converged root to diff. 0.000017 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.757578411741534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2823 % Double Excitation Contribution : 3.7177 % ||T1||/||T2|| : 5.0890 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 | | -0.691632 | | 7 3 | 1 1 | 73 | | 0.691632 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072231 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5978 % Double Excitation Contribution : 3.4022 % ||T1||/||T2|| : 5.3285 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 | | 0.314674 | | 6 2 | 1 1 | 57 | | -0.645283 | | 7 3 | 1 1 | 73 | | -0.645283 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061075 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5143 % Double Excitation Contribution : 7.4857 % ||T1||/||T2|| : 3.5155 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 | | 0.892104 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.098484 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061861 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.062329 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.062329 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.070127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.070127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054720 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= 0.132071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143613 3.907918 2 0.181413 4.936506 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= 0.181413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140773 3.830627 2 0.174535 4.749341 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= 0.174535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141182 3.841764 2 0.175541 4.776716 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= 0.175541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141125 3.840206 2 0.175393 4.772697 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= 0.175393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141133 3.840435 2 0.175412 4.773207 Converged root to diff. -0.000019 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.979131483817042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0860 % Double Excitation Contribution : 3.9140 % ||T1||/||T2|| : 4.9547 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 | | -0.690553 | | 7 3 | 1 1 | 73 | | 0.690553 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071595 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3912 % Double Excitation Contribution : 3.6088 % ||T1||/||T2|| : 5.1681 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 | | 0.408026 | | 6 2 | 1 1 | 57 | | -0.615741 | | 7 3 | 1 1 | 73 | | -0.615741 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060353 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037994 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143108 3.894170 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142998 3.891178 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143004 3.891341 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.011539468411357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0617 % Double Excitation Contribution : 3.9383 % ||T1||/||T2|| : 4.9388 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 | | -0.690418 | | 7 3 | 1 1 | 73 | | 0.690418 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071503 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 ******************************************************************************* -------------------------- 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= 0.255029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0276841425 0.7533238369 2 0.0782318110 2.1287958668 3 0.2441926199 6.6448192009 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.126859464185841 @@ 5 2 -109.076311795635760 @@ 5 3 -108.910350986759042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3398 % Double Excitation Contribution (+/-): 0.1522 % / 0.5081 % ||T1||/||T2|| : 12.2663 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 | | 0.693042 | | 7 3 | 1 1 | 73 | | 0.693042 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004216 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004216 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006988 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006604 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004087 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005352 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003858 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003862 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006988 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006604 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004087 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005352 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003858 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003862 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010999 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004203 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009376 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003955 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005315 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003724 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003492 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003428 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003565 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003565 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009376 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003955 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006820 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005067 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004441 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004182 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010999 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004203 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003428 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005315 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003724 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003492 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007894 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003847 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003505 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003847 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004550 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003519 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011562 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011562 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003650 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003908 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003444 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004072 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003420 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014465 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006519 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003936 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003686 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011684 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003283 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005913 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003663 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011684 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005913 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006993 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003319 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004165 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007894 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011562 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004072 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003420 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003847 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003505 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004550 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003519 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011562 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003908 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003444 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003650 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003847 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011684 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005913 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006519 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003936 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003686 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006993 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003663 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003319 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011684 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003283 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005913 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014465 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004165 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006820 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005067 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004441 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3522 % Double Excitation Contribution (+/-): 0.1045 % / 0.5432 % ||T1||/||T2|| : 12.3843 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 | | -0.699463 | | 7 3 | 1 1 | 73 | | 0.699463 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003706 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003706 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006307 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005830 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003796 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005518 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003456 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003964 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006307 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005830 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003796 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005518 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003456 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003964 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009327 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003621 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007003 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007704 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005256 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005313 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006498 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003572 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004701 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005492 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005127 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003620 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003620 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005700 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007003 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003551 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007704 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003262 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005256 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006498 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005492 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005127 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009327 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003621 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005313 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003572 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004701 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007040 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003334 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003233 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003519 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003821 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003812 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003968 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006058 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013646 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003358 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005553 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003237 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003906 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003299 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003479 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011428 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005806 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003543 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004013 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007040 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003968 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003334 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003233 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003519 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003821 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003812 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003543 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005553 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003237 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003479 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003906 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003299 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011428 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005806 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006058 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013646 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003358 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004013 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008480 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005700 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005700 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008480 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003551 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003262 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005700 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1612 % / 0.9063 % ||T1||/||T2|| : 9.6267 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 | | 0.941755 | | 5 1 | 2 2 | 30 | | -0.266466 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028014 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020664 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= 0.244193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027773 0.755733 2 0.078703 2.141606 3 0.244429 6.651261 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= 0.244429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027771 0.755689 2 0.078693 2.141333 3 0.244424 6.651128 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.910119157482342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.1521 % / 0.5079 % ||T1||/||T2|| : 12.2687 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 | | 0.693010 | | 7 3 | 1 1 | 73 | | 0.693010 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004219 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004219 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006996 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006612 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004091 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005353 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003861 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003863 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006996 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006612 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004091 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005353 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003861 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003863 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010990 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004198 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009365 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003950 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005301 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003721 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003490 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003429 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003564 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003564 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009365 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003950 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006813 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005062 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004436 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004178 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010990 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004198 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003429 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005301 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003721 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003490 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007895 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003848 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003506 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003848 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004553 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003520 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011560 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011560 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003649 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003907 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003442 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004071 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003417 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014466 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006517 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003934 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003684 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011682 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003282 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005912 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003662 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011682 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005912 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006990 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003318 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004166 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007895 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011560 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004071 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003417 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003848 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003506 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004553 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003520 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011560 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003907 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003442 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003649 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003848 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011682 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005912 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006517 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003934 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003684 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006990 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003662 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003318 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011682 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003282 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005912 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014466 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004166 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006813 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005062 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004436 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3517 % Double Excitation Contribution (+/-): 0.1045 % / 0.5438 % ||T1||/||T2|| : 12.3795 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 | | -0.699448 | | 7 3 | 1 1 | 73 | | 0.699448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003711 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003711 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006324 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005843 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003805 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005525 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003461 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003968 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006324 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005843 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003805 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005525 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003461 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003968 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009320 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003615 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007085 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007761 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005302 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005292 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006497 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003570 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004702 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005489 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005125 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003619 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003619 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005687 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007085 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007761 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003253 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005302 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006497 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005489 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005125 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009320 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003615 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005292 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003570 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004702 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007041 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003335 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003234 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003520 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003822 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003813 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003969 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006031 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013638 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003357 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005563 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003241 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003908 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003288 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011429 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005807 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003544 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004015 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007041 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003969 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003335 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003234 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003520 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003822 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003813 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003544 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005563 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003241 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003908 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003288 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011429 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005807 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006031 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013638 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003357 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004015 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008475 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005701 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005687 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008475 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003253 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005701 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1612 % / 0.9063 % ||T1||/||T2|| : 9.6269 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 | | 0.941707 | | 5 1 | 2 2 | 30 | | -0.266552 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028020 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020664 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= 0.078693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028993 0.788930 2 0.085073 2.314961 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= 0.085073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028944 0.787594 2 0.084863 2.309242 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= 0.084863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028945 0.787627 2 0.084870 2.309432 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.069673547190547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.1509 % / 0.5047 % ||T1||/||T2|| : 12.3104 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 | | 0.692550 | | 7 3 | 1 1 | 73 | | 0.692550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004268 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003239 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004268 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003239 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007100 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006672 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004138 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005379 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003888 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003873 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007100 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006672 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004138 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005379 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003888 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003873 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010912 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004154 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009278 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003904 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005031 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003634 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003470 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005314 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003444 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003536 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003536 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009278 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004607 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003904 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006710 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005005 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004392 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004151 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010912 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004154 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003444 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005031 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003634 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003470 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005314 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007901 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003512 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004576 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003534 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011514 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006257 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003844 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006923 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011514 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006923 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003636 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003885 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003404 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004040 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003370 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014321 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004926 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006493 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003925 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004427 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003716 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003678 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004527 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011641 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003279 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005903 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003653 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011641 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005903 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004527 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006962 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003315 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003341 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004163 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007901 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011514 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004040 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003370 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003512 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004576 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003534 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006923 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011514 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006257 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003844 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006923 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003885 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003404 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003636 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011641 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005903 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004527 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004926 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006493 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003925 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004427 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003716 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003678 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006962 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003653 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003315 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003341 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011641 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003279 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005903 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004527 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014321 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003579 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004163 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004607 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006710 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005005 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004392 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3473 % Double Excitation Contribution (+/-): 0.1022 % / 0.5505 % ||T1||/||T2|| : 12.3374 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 | | -0.699213 | | 7 3 | 1 1 | 73 | | 0.699213 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006515 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005952 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003915 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005593 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003504 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004013 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006515 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005952 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003915 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005593 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003504 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004013 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009202 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003555 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008184 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.008435 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005846 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004890 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009698 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006489 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003553 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003392 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004707 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005478 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005104 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003595 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003595 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005367 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008184 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003437 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.008435 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005846 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009698 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006489 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003392 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005478 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005104 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009202 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003555 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004890 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003553 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004707 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007054 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003352 | | 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003241 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003523 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011414 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006173 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003827 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006867 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003818 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003260 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003501 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003986 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005578 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013632 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003360 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005629 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003254 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004496 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003945 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003481 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011400 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005803 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003547 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004020 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007054 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003986 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003352 | | 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003241 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003523 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011414 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006173 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003827 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006867 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003501 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003818 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003260 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003547 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005629 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003254 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003481 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003945 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011400 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005803 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004496 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005578 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013632 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003360 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004020 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005703 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005664 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003774 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008435 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005693 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005449 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006201 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003356 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005703 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005664 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003774 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005367 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008435 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003437 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005693 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005449 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006201 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003232 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.028945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029310 0.797574 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029308 0.797520 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.125235277232761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3459 % Double Excitation Contribution (+/-): 0.1505 % / 0.5037 % ||T1||/||T2|| : 12.3240 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 | | 0.692415 | | 7 3 | 1 1 | 73 | | 0.692415 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004282 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003247 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004282 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003247 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007129 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006689 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004151 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005387 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003897 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003877 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007129 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006689 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004151 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005387 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003897 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003877 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010886 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004141 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009250 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003889 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004952 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003608 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003463 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005317 | | 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003448 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003527 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003527 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009250 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004608 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003889 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006679 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004378 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004142 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010886 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004141 | | 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003448 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004952 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003608 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003463 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005317 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007902 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003513 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004581 | | 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003537 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011500 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006250 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003842 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006920 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011500 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006920 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003633 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003879 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003392 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004030 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003356 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014276 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003570 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004917 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006485 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003922 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004420 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003710 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003676 | | 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004526 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011628 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003278 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005900 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003650 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011628 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005900 | | 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004526 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003313 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003339 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004162 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007902 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011500 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004030 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003356 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003513 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004581 | | 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003537 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006920 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011500 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006250 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003842 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006920 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003879 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003392 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003633 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011628 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005900 | | 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004526 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004917 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006485 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003922 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004420 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003710 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003676 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003650 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003313 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003339 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011628 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003278 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005900 | | 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004526 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014276 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003570 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004162 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004608 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006679 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004378 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 ******************************************************************************* -------------------------- 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= 0.553832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370970082 3.7305993637 2 0.2618794573 7.1261025290 3 0.4872606838 13.2590376770 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017446598460552 @@ 6 2 -108.892664149352811 @@ 6 3 -108.667282922852394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.972227 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085754 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.045003 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.043897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9505 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 | | 0.954637 | | 5 2 | 2 1 | 34 | | -0.196698 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060623 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4731 % Double Excitation Contribution : 64.5269 % ||T1||/||T2|| : 0.7414 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 | | 0.569289 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.595773 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.246051 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.375135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.119119 Printed all double excitations greater than 0.160657 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= 0.487261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141859 3.860186 2 0.266539 7.252885 3 0.491338 13.369997 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= 0.491338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141591 3.852892 2 0.266275 7.245699 3 0.491101 13.363539 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= 0.491101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141606 3.853298 2 0.266289 7.246102 3 0.491117 13.363981 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.663426317047993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4467 % Double Excitation Contribution : 4.5533 % ||T1||/||T2|| : 4.5784 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 | | 0.971494 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.088884 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.047165 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.044747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0664 % Double Excitation Contribution : 3.9336 % ||T1||/||T2|| : 4.9419 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 | | 0.954045 | | 5 2 | 2 1 | 34 | | -0.198804 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060467 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3743 % Double Excitation Contribution : 63.6257 % ||T1||/||T2|| : 0.7561 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 | | 0.576010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.590899 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.241419 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.374846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.120622 Printed all double excitations greater than 0.159531 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= 0.266289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153530 4.177773 2 0.278457 7.577198 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= 0.278457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153006 4.163517 2 0.277909 7.562286 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= 0.277909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153029 4.164133 2 0.277933 7.562932 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.876610976891484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1625 % Double Excitation Contribution : 4.8375 % ||T1||/||T2|| : 4.4353 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 | | 0.969626 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.096193 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052024 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0312 % Double Excitation Contribution : 3.9688 % ||T1||/||T2|| : 4.9190 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 | | 0.952457 | | 5 2 | 2 1 | 34 | | -0.204234 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.059833 | | 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195991 Printed all double excitations greater than 0.039844 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157928 4.297439 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157755 4.292727 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157761 4.292887 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.996782889492877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0526 % Double Excitation Contribution : 4.9474 % ||T1||/||T2|| : 4.3832 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 | | 0.968859 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098910 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.053759 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194990 Printed all double excitations greater than 0.044485 ******************************************************************************* -------------------------- 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= 0.567055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1011081341 2.7512922830 2 0.2259888477 6.1494693627 3 0.4986603252 13.5692377002 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053435472571479 @@ 6 2 -108.928554758916235 @@ 6 3 -108.655883281408478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9100 % Double Excitation Contribution (+/-): 0.1967 % / 0.8932 % ||T1||/||T2|| : 9.5261 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 | | 0.983925 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.030964 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.021950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0381 % Double Excitation Contribution (+/-): 0.1301 % / 0.8318 % ||T1||/||T2|| : 10.1469 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 | | 0.959000 | | 5 2 | 2 1 | 34 | | -0.221605 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021633 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6790 % Double Excitation Contribution (+/-): 8.9404 % / 70.3806 % ||T1||/||T2|| : 0.5106 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 | | 0.145894 | | 5 2 | 2 1 | 34 | | 0.105348 | | 6 1 | 1 1 | 1 | | 0.398044 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.588153 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.256646 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.090948 Printed all double excitations greater than 0.178125 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= 0.498660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105362 2.867041 2 0.230041 6.259734 3 0.503706 13.706535 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= 0.503706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105075 2.859234 2 0.229763 6.252180 3 0.503354 13.696958 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= 0.503354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105095 2.859770 2 0.229782 6.252688 3 0.503379 13.697651 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.651164166124289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8986 % Double Excitation Contribution (+/-): 0.1937 % / 0.9077 % ||T1||/||T2|| : 9.4760 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 | | 0.983643 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031843 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.1288 % / 0.8321 % ||T1||/||T2|| : 10.1521 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 | | 0.958439 | | 5 2 | 2 1 | 34 | | -0.223816 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021657 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7794 % Double Excitation Contribution (+/-): 8.2844 % / 67.9361 % ||T1||/||T2|| : 0.5586 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 | | 0.147379 | | 5 2 | 2 1 | 34 | | 0.109173 | | 6 1 | 1 1 | 1 | | 0.434358 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.569211 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.247047 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.097528 Printed all double excitations greater than 0.174609 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= 0.229782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117157 3.188010 2 0.241785 6.579317 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= 0.241785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116744 3.176761 2 0.241364 6.567839 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= 0.241364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116758 3.177148 2 0.241378 6.568227 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.913165706732485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8682 % Double Excitation Contribution (+/-): 0.1846 % / 0.9472 % ||T1||/||T2|| : 9.3464 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 | | 0.982766 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034091 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0430 % Double Excitation Contribution (+/-): 0.1253 % / 0.8318 % ||T1||/||T2|| : 10.1731 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 | | 0.956648 | | 5 2 | 2 1 | 34 | | -0.230472 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021610 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.023953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019565 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120665 3.283467 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120556 3.280508 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120560 3.280591 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.033984101951859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8602 % Double Excitation Contribution (+/-): 0.1814 % / 0.9584 % ||T1||/||T2|| : 9.3133 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 | | 0.982457 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034690 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 ******************************************************************************* -------------------------- 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= 0.553832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370970082 3.7305993637 2 0.2618794573 7.1261025290 3 0.4872606838 13.2590376770 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017446598460552 @@ 7 2 -108.892664149352811 @@ 7 3 -108.667282922852394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.972227 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.045003 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085754 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.043897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9505 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 | | 0.954637 | | 5 3 | 2 1 | 42 | | -0.196698 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060623 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4731 % Double Excitation Contribution : 64.5269 % ||T1||/||T2|| : 0.7414 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 | | 0.569289 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.246051 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.595773 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.375135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.119119 Printed all double excitations greater than 0.160657 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= 0.487261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141859 3.860186 2 0.266539 7.252885 3 0.491338 13.369997 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= 0.491338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141591 3.852892 2 0.266275 7.245699 3 0.491101 13.363539 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= 0.491101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141606 3.853298 2 0.266289 7.246102 3 0.491117 13.363981 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.663426317047993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4467 % Double Excitation Contribution : 4.5533 % ||T1||/||T2|| : 4.5784 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 | | 0.971494 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.047165 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.088884 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.044747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0664 % Double Excitation Contribution : 3.9336 % ||T1||/||T2|| : 4.9419 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 | | 0.954045 | | 5 3 | 2 1 | 42 | | -0.198804 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060467 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3743 % Double Excitation Contribution : 63.6257 % ||T1||/||T2|| : 0.7561 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 | | 0.576010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.241419 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.590899 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.374846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.120622 Printed all double excitations greater than 0.159531 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= 0.266289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153530 4.177773 2 0.278457 7.577198 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= 0.278457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153006 4.163517 2 0.277909 7.562286 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= 0.277909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153029 4.164133 2 0.277933 7.562932 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.876610976891470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1625 % Double Excitation Contribution : 4.8375 % ||T1||/||T2|| : 4.4353 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 | | 0.969626 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052024 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.096193 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0312 % Double Excitation Contribution : 3.9688 % ||T1||/||T2|| : 4.9190 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 | | 0.952457 | | 5 3 | 2 1 | 42 | | -0.204234 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.059833 | | 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195991 Printed all double excitations greater than 0.039844 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157928 4.297439 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157755 4.292727 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157761 4.292887 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.996782889492877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0526 % Double Excitation Contribution : 4.9474 % ||T1||/||T2|| : 4.3832 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 | | 0.968859 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.053759 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098910 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194990 Printed all double excitations greater than 0.044485 ******************************************************************************* -------------------------- 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= 0.567055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1011081341 2.7512922830 2 0.2259888477 6.1494693627 3 0.4986603252 13.5692377002 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053435472571479 @@ 7 2 -108.928554758916221 @@ 7 3 -108.655883281408478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9100 % Double Excitation Contribution (+/-): 0.1967 % / 0.8932 % ||T1||/||T2|| : 9.5261 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 | | 0.983925 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.030964 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.021950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0381 % Double Excitation Contribution (+/-): 0.1301 % / 0.8318 % ||T1||/||T2|| : 10.1469 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 | | 0.959000 | | 5 3 | 2 1 | 42 | | -0.221605 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021633 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6790 % Double Excitation Contribution (+/-): 8.9404 % / 70.3806 % ||T1||/||T2|| : 0.5106 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 | | 0.145894 | | 5 3 | 2 1 | 42 | | 0.105348 | | 7 1 | 1 1 | 1 | | 0.398044 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.256646 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.588153 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.090948 Printed all double excitations greater than 0.178125 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= 0.498660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105362 2.867041 2 0.230041 6.259734 3 0.503706 13.706535 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= 0.503706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105075 2.859234 2 0.229763 6.252180 3 0.503354 13.696958 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= 0.503354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105095 2.859770 2 0.229782 6.252688 3 0.503379 13.697651 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.651164166124289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8986 % Double Excitation Contribution (+/-): 0.1937 % / 0.9077 % ||T1||/||T2|| : 9.4760 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 | | 0.983643 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031843 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.1288 % / 0.8321 % ||T1||/||T2|| : 10.1521 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 | | 0.958439 | | 5 3 | 2 1 | 42 | | -0.223816 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021657 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7794 % Double Excitation Contribution (+/-): 8.2844 % / 67.9361 % ||T1||/||T2|| : 0.5586 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 | | 0.147379 | | 5 3 | 2 1 | 42 | | 0.109173 | | 7 1 | 1 1 | 1 | | 0.434358 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.247047 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.569211 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.097528 Printed all double excitations greater than 0.174609 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= 0.229782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117157 3.188010 2 0.241785 6.579317 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= 0.241785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116744 3.176761 2 0.241364 6.567839 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= 0.241364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116758 3.177148 2 0.241378 6.568227 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.913165706732485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8682 % Double Excitation Contribution (+/-): 0.1846 % / 0.9472 % ||T1||/||T2|| : 9.3464 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 | | 0.982766 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034091 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0430 % Double Excitation Contribution (+/-): 0.1253 % / 0.8318 % ||T1||/||T2|| : 10.1731 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 | | 0.956648 | | 5 3 | 2 1 | 42 | | -0.230472 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021610 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.023953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019565 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120665 3.283467 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120556 3.280508 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120560 3.280591 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.033984101951859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8602 % Double Excitation Contribution (+/-): 0.1814 % / 0.9584 % ||T1||/||T2|| : 9.3133 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 | | 0.982457 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034690 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 ******************************************************************************* -------------------------- 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= 0.681864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650898726 1.7711855315 2 0.0904944080 2.4624781038 3 0.6276345890 17.0788059460 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.089453734043985 @@ 8 2 -109.064049198684856 @@ 8 3 -108.526909017597362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution : 2.1736 % ||T1||/||T2|| : 6.7087 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 | | 0.697119 | | 7 2 | 1 1 | 17 | | -0.697119 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006107 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006107 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007711 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007711 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007876 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.005977 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007876 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.005977 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010906 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007221 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006341 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.010253 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010956 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008829 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006596 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.007602 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.008062 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010956 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011852 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006633 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009746 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006664 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.010253 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010956 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011852 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006633 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008829 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006596 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009746 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006664 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010906 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007221 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006341 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.007602 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.008062 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010956 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013466 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006197 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021572 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006075 | | 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006079 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006928 | | 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.005923 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013235 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021572 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006761 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007770 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006517 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006075 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006079 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006819 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006819 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022242 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022242 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011477 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008713 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008713 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011477 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007584 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005958 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013466 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006197 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006075 | | 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006079 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006075 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006079 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006928 | | 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.005923 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021572 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021572 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013235 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007770 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006517 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006761 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022242 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006819 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006819 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022242 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011477 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008713 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011477 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008713 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007584 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005958 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010906 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007221 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010956 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006565 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013908 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008591 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006459 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007190 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006662 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007006 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010956 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.019505 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007853 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011852 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007185 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006898 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008863 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006341 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006633 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009217 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012990 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006737 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010906 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007221 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010956 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009217 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008591 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012990 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007006 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010956 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.019505 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007853 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011852 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007185 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006898 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006341 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006633 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006565 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013908 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006662 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006737 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006459 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008863 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.005897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5890 % Double Excitation Contribution : 3.4110 % ||T1||/||T2|| : 5.3214 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 | | 0.693379 | | 7 2 | 1 1 | 17 | | 0.693379 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072788 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3213 % Double Excitation Contribution : 26.6787 % ||T1||/||T2|| : 1.6578 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 | | 0.600532 | | 7 2 | 2 1 | 18 | | 0.600525 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.179865 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129669 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.179867 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129669 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.207730 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.207731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.171256 Printed all double excitations greater than 0.103303 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= 0.627635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074567 2.029084 2 0.099149 2.697971 3 0.630719 17.162731 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= 0.630719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074068 2.015486 2 0.098691 2.685531 3 0.630551 17.158152 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= 0.630551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074094 2.016201 2 0.098716 2.686194 3 0.630559 17.158384 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.523984585971874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution : 2.2021 % ||T1||/||T2|| : 6.6641 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 | | 0.696867 | | 7 2 | 1 1 | 17 | | -0.696867 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006158 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006158 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008004 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008004 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008002 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006088 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008002 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006088 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010944 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007238 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006362 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012648 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.005954 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010891 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009014 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006668 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009385 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.006683 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010891 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011893 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006642 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010021 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006749 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012648 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.005954 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010891 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011893 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006642 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009014 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006668 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010021 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006749 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010944 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007238 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006362 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009511 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009385 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.006683 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010891 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013529 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006216 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021643 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006124 | | 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006099 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006956 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013268 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021643 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013268 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006782 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007711 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006441 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006124 | | 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006099 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006975 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006975 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022306 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022306 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011503 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008740 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008740 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011503 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007607 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005989 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013529 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006216 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006124 | | 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006099 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006124 | | 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006099 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006956 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021643 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013268 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021643 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013268 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007711 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006441 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006782 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022306 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006975 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006975 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022306 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011503 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008740 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011503 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008740 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007607 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005989 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010944 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007238 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010891 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008533 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014114 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008614 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006462 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007264 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006666 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006778 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010891 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.018629 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007562 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011893 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007171 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006916 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008899 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006362 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006642 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.007317 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013107 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006787 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010944 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007238 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010891 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.007317 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008614 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013107 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008533 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006778 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010891 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.018629 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007562 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011893 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007171 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006916 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006362 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006642 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014114 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006666 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006787 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006462 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008899 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.005936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5342 % Double Excitation Contribution : 3.4658 % ||T1||/||T2|| : 5.2776 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 | | 0.693048 | | 7 2 | 1 1 | 17 | | 0.693048 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072744 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5009 % Double Excitation Contribution : 26.4991 % ||T1||/||T2|| : 1.6654 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 | | 0.601111 | | 7 2 | 2 1 | 18 | | 0.601108 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.180815 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129023 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.180816 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129023 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.206908 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.206909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.171465 Printed all double excitations greater than 0.102954 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= 0.098716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124089 3.376627 2 0.145418 3.957020 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= 0.145418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121407 3.303644 2 0.142866 3.887578 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= 0.142866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121556 3.307716 2 0.143008 3.891439 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= 0.143008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121548 3.307497 2 0.143000 3.891230 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.011543523269239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4498 % Double Excitation Contribution : 2.5502 % ||T1||/||T2|| : 6.1816 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 | | 0.694626 | | 7 2 | 1 1 | 17 | | -0.694626 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006532 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006532 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008298 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009629 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008298 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009629 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008792 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006738 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008792 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006738 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011085 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006462 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025047 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011711 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011677 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010599 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009954 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007042 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019338 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015980 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011734 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010599 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012037 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006664 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011471 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007205 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025047 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011711 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011677 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010599 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012037 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006664 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009954 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007042 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011471 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007205 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011085 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006462 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019338 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015980 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011734 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010599 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013820 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021906 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007088 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013411 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021906 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013411 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007304 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006974 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007754 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007754 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022534 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022534 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011606 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008863 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008863 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011606 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007709 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013820 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007088 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021906 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013411 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021906 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013411 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007304 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022534 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006974 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007754 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007754 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022534 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011606 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008863 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011606 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008863 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007709 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011085 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010599 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008576 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007883 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008508 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015066 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006416 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007569 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006630 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010599 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013561 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012037 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007029 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006939 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009065 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006462 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006664 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012152 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013548 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006959 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011085 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010599 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012152 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013548 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008508 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010599 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013561 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012037 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007029 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006939 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006462 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006664 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008576 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007883 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015066 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006630 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006959 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006416 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009065 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.006388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0614 % Double Excitation Contribution : 3.9386 % ||T1||/||T2|| : 4.9386 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 | | 0.690419 | | 7 2 | 1 1 | 17 | | 0.690419 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071507 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039692 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122802 3.341605 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122733 3.339727 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.031810880943723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4368 % Double Excitation Contribution : 2.5632 % ||T1||/||T2|| : 6.1655 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 | | 0.694547 | | 7 2 | 1 1 | 17 | | -0.694547 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008365 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009669 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008365 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009669 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008813 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006755 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008813 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006755 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011087 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 | | 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006465 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025359 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011890 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011819 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010592 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009977 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007051 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019586 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016139 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011860 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010592 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012038 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006663 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011508 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007216 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025359 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011890 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011819 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010592 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012038 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006663 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009977 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007051 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011508 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007216 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011087 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 | | 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006465 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019586 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016139 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011860 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010592 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013826 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021908 | | 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007090 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013413 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021908 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013413 | | 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007289 | | 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.007007 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007774 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007774 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022535 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022535 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011607 | | 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008865 | | 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008865 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011607 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007712 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013826 | | 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007090 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021908 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013413 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021908 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013413 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007289 | | 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022535 | | 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.007007 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007774 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007774 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022535 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011607 | | 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008865 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011607 | | 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008865 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007712 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011087 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010592 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008915 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008073 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008505 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015087 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 | | 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006413 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007575 | | 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006627 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010592 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013418 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012038 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007023 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006937 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009069 | | 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006465 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006663 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012322 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013557 | | 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006961 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011087 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010592 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012322 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013557 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008505 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010592 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013418 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012038 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007023 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006937 | | 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006465 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006663 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008915 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008073 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015087 | | 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006627 | | 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006961 | | 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006413 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009069 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.006404 ******************************************************************************* -------------------------- 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= 0.684947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0472249625 1.2850565987 2 0.0775493991 2.1102264948 3 0.5973954908 16.2559582247 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.107318644150368 @@ 8 2 -109.076994207518069 @@ 8 3 -108.557148115869154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3682 % Double Excitation Contribution (+/-): 0.1163 % / 0.5155 % ||T1||/||T2|| : 12.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.700442 | | 7 2 | 1 1 | 17 | | 0.700442 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003494 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003494 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005336 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005231 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003232 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005336 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005231 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003232 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005188 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003240 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003740 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005188 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003240 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003740 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005379 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003664 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009675 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004467 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004650 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005379 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003664 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007151 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.009675 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004063 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004467 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003762 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004650 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006946 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011445 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003842 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003230 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003490 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006834 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006127 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003785 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003768 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003699 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003195 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.008194 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013443 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003300 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005160 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003681 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003512 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004202 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005459 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003456 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011452 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005797 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004465 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003960 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006946 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003230 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003195 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003490 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006127 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003785 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011445 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006834 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003699 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003768 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003842 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011452 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005160 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003681 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003456 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004202 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003512 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005459 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005797 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004465 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.008194 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013443 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003300 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003960 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005680 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005637 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003751 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007078 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004295 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003836 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003441 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005757 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.007235 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003579 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006188 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003698 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003602 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004652 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003355 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008619 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003891 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005680 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005637 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003751 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003762 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005757 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.008619 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004295 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003891 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007235 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003579 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006188 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003698 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003602 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003355 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007151 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004063 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007078 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003441 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004652 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.1313 % / 0.9500 % ||T1||/||T2|| : 9.5645 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 | | -0.700283 | | 7 2 | 1 1 | 17 | | 0.700283 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037567 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4975 % Double Excitation Contribution (+/-): 0.8498 % / 95.6527 % ||T1||/||T2|| : 0.1904 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 | | -0.083020 | | 7 2 | 2 1 | 18 | | -0.083020 | | 8 1 | 1 2 | 9 | | -0.129592 | | 8 1 | 2 2 | 10 | | 0.037839 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.669149 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.669149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.037403 Printed all double excitations greater than 0.196471 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= 0.597395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056379 1.534157 2 0.086721 2.359800 3 0.603406 16.419521 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= 0.603406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055820 1.518940 2 0.086156 2.344414 3 0.603014 16.408833 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= 0.603014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055855 1.519892 2 0.086191 2.345378 3 0.603039 16.409513 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.551505075992750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.1129 % / 0.5215 % ||T1||/||T2|| : 12.5148 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 | | 0.700202 | | 7 2 | 1 1 | 17 | | 0.700202 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003544 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003544 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005598 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005395 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003386 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005598 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005395 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003386 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005275 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003296 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003800 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005275 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003296 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003800 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005448 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003687 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010434 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004969 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005031 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005448 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003687 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006762 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010434 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003922 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004969 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003636 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005031 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006975 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011456 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003883 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003259 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003500 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006846 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006143 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003796 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003782 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003265 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003662 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003205 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.007629 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013524 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003322 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005270 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003749 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003522 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003968 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005463 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011459 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005803 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004475 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003978 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006975 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003259 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003205 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003500 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006143 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003796 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011456 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006846 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003662 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003782 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003265 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003883 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011459 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005270 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003749 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003968 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003522 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005463 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005803 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004475 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007629 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013524 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003322 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003978 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005692 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005651 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003759 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007105 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004279 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003436 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006724 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003415 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006200 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003682 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003600 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004668 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003358 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007759 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003916 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005692 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005651 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003759 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003636 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.007759 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004279 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003916 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.006724 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003415 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006200 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003682 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003600 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003358 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006762 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003922 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007105 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003436 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004668 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9151 % Double Excitation Contribution (+/-): 0.1281 % / 0.9568 % ||T1||/||T2|| : 9.5485 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 | | -0.700064 | | 7 2 | 1 1 | 17 | | 0.700064 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037345 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6959 % Double Excitation Contribution (+/-): 0.8472 % / 95.4569 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | -0.087016 | | 7 2 | 2 1 | 18 | | -0.087016 | | 8 1 | 1 2 | 9 | | -0.131525 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.667913 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.667913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.038449 Printed all double excitations greater than 0.196269 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= 0.086191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084820 2.308068 2 0.116255 3.163459 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= 0.116255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083768 2.279451 2 0.115130 3.132843 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= 0.115130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083807 2.280513 2 0.115171 3.133963 Converged root to diff. -0.000041 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.039372572939783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3480 % Double Excitation Contribution (+/-): 0.1026 % / 0.5494 % ||T1||/||T2|| : 12.3441 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 | | 0.699256 | | 7 2 | 1 1 | 17 | | 0.699256 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003757 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003757 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006484 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005933 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003896 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006484 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005933 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003896 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005582 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003497 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004005 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005582 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003497 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004005 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004561 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004140 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012663 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006447 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006171 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004561 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004140 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005422 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012663 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003458 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006447 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006171 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007052 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011420 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003984 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003349 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003826 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003817 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003508 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003239 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005656 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013638 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003361 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005619 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003940 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003253 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005451 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011406 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004496 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004019 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007052 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003349 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003239 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003826 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011420 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003508 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003817 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003984 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011406 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005619 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003253 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003940 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005451 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004496 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005656 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013638 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003361 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004019 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005704 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005665 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003774 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003778 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007091 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004186 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003393 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004957 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006202 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003599 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004706 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005009 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003935 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005704 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005665 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003774 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005009 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004186 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003935 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004957 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006202 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003599 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005422 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003778 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003458 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007091 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003393 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004706 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.1182 % / 0.9785 % ||T1||/||T2|| : 9.4966 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 | | -0.699214 | | 7 2 | 1 1 | 17 | | 0.699214 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036088 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084903 2.310320 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084866 2.309332 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.069677216252927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3472 % Double Excitation Contribution (+/-): 0.1023 % / 0.5505 % ||T1||/||T2|| : 12.3366 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 | | 0.699214 | | 7 2 | 1 1 | 17 | | 0.699214 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003765 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003765 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006516 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005955 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003916 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006516 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005955 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003916 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005593 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003505 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004014 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005593 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003505 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004014 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004652 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004203 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012734 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006501 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006214 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004652 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004203 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005372 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012734 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003439 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006501 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006214 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007054 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011415 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003985 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003353 | | 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003827 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003818 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003259 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003503 | | 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003241 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005580 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013630 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003359 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005631 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003943 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003255 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003547 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005450 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011401 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 | | 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004497 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004021 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007054 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003353 | | 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003241 | | 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003827 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011415 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003503 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003818 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003259 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003985 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011401 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005631 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003255 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003943 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003547 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005450 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 | | 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004497 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005580 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013630 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003359 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004021 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005703 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005664 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003775 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003883 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007084 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004181 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003847 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003390 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005693 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004893 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006201 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003595 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003553 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004707 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004902 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003932 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005703 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005664 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003775 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005693 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004902 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004181 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003932 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004893 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006201 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003595 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003553 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005372 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003883 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003439 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007084 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003390 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004707 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003232 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5591567226 Total MP2 energy: -109.2346268126 Total CC2 energy: -109.2980763587 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5414034 | 14.73234 | 118824.303 | 90.81 | | ^1Ag | 2 | 0.5792840 | 15.76312 | 127138.138 | 80.67 | | ^1Ag | 3 | 0.6146739 | 16.72613 | 134905.324 | 69.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5168031 | 14.06293 | 113425.170 | 95.91 | | ^3Ag | 2 | 0.5445284 | 14.81737 | 119510.167 | 95.51 | | ^3Ag | 3 | 0.6192569 | 16.85084 | 135911.173 | 93.38 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 | | ^1B3u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 | | ^1B3u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 | | ^3B3u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 | | ^3B3u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 | | ^1B2u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 | | ^1B2u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 | | ^3B2u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 | | ^3B2u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6230623 | 16.95439 | 136746.376 | 70.18 | | ^1B1g | 2 | 0.6312748 | 17.17786 | 138548.800 | 71.76 | | ^1B1g | 3 | 0.8146251 | 22.16708 | 178789.537 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6266729 | 17.05264 | 137538.803 | 91.85 | | ^3B1g | 2 | 0.6304844 | 17.15635 | 138375.329 | 90.26 | | ^3B1g | 3 | 0.8151297 | 22.18081 | 178900.287 | 0.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2882440 | 7.84352 | 63262.244 | 96.51 | | ^1B1u | 2 | 0.3417576 | 9.29970 | 75007.124 | 95.33 | | ^1B1u | 3 | 0.4621225 | 12.57499 | 101424.161 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1649373 | 4.48817 | 36199.543 | 99.21 | | ^3B1u | 2 | 0.2137972 | 5.81772 | 46923.066 | 99.17 | | ^3B1u | 3 | 0.3324385 | 9.04611 | 72961.817 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 | | ^1B2g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 | | ^1B2g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 | | ^3B2g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 | | ^3B2g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 | | ^1B3g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 | | ^1B3g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 | | ^3B3g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 | | ^3B3g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2568987 | 6.99057 | 56382.746 | 97.10 | | ^1Au | 2 | 0.2882442 | 7.84352 | 63262.284 | 96.51 | | ^1Au | 3 | 0.7500184 | 20.40904 | 164610.002 | 91.74 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2137951 | 5.81766 | 46922.607 | 99.17 | | ^3Au | 2 | 0.2537041 | 6.90364 | 55681.602 | 98.92 | | ^3Au | 3 | 0.7478978 | 20.35133 | 164144.582 | 97.66 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7566729910 2 ^1Ag -108.7187923712 3 ^1Ag -108.6834024677 1 ^3Ag -108.7812732544 2 ^3Ag -108.7535479686 3 ^3Ag -108.6788194856 1 ^1B3u -108.8510661700 2 ^1B3u -108.7202717136 3 ^1B3u -108.6675408306 1 ^3B3u -108.8991563271 2 ^3B3u -108.7365980602 3 ^3B3u -108.6804258100 1 ^1B2u -108.8510661700 2 ^1B2u -108.7202717136 3 ^1B2u -108.6675408306 1 ^3B2u -108.8991563271 2 ^3B2u -108.7365980602 3 ^3B2u -108.6804258100 1 ^1B1g -108.6750140171 2 ^1B1g -108.6668015729 3 ^1B1g -108.4834512829 1 ^3B1g -108.6714034571 2 ^3B1g -108.6675919630 3 ^3B1g -108.4829466648 1 ^1B1u -109.0098323621 2 ^1B1u -108.9563187507 3 ^1B1u -108.8359538725 1 ^3B1u -109.1331391040 2 ^3B1u -109.0842791363 3 ^3B1u -108.9656378553 1 ^1B2g -109.0505666111 2 ^1B2g -108.8851682747 3 ^1B2g -108.6589755972 1 ^3B2g -109.0843205996 2 ^3B2g -108.9272333302 3 ^3B2g -108.6662587950 1 ^1B3g -109.0505666111 2 ^1B3g -108.8851682747 3 ^1B3g -108.6589755972 1 ^3B3g -109.0843205996 2 ^3B3g -108.9272333302 3 ^3B3g -108.6662587950 1 ^1Au -109.0411776643 2 ^1Au -109.0098321797 3 ^1Au -108.5480579975 1 ^3Au -109.0842812287 2 ^3Au -109.0443723080 3 ^3Au -108.5501786078 Total SCF energy: -108.5591567226 Total RSTAR energy: -109.2980763587 Total CCSD energy: -109.0880188633 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2366098 | 6.43848 | 51929.849 | 1.19 | | ^1Ag | 2 | 0.2998862 | 8.16032 | 65817.422 | 0.04 | | ^1Ag | 3 | 0.3647990 | 9.92668 | 80064.119 | 7.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4201617 | 11.43318 | 92214.842 | 11.64 | | ^3Ag | 2 | 0.4272067 | 11.62488 | 93761.025 | 2.04 | | ^3Ag | 3 | 0.5169770 | 14.06766 | 113463.335 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 | | ^1B3u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 | | ^1B3u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 | | ^3B3u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 | | ^3B3u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 | | ^1B2u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 | | ^1B2u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 | | ^3B2u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 | | ^3B2u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2998862 | 8.16032 | 65817.410 | 0.03 | | ^1B1g | 2 | 0.3648013 | 9.92675 | 80064.629 | 4.49 | | ^1B1g | 3 | 0.3774171 | 10.27004 | 82833.482 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2366028 | 6.43829 | 51928.310 | 0.25 | | ^3B1g | 2 | 0.2971651 | 8.08627 | 65220.194 | 0.91 | | ^3B1g | 3 | 0.3907762 | 10.63356 | 85765.470 | 10.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1770531 | 4.81786 | 38858.666 | 94.50 | | ^1B1u | 2 | 0.2671737 | 7.27017 | 58637.844 | 94.88 | | ^1B1u | 3 | 0.5299491 | 14.42065 | 116310.383 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0166766 | 0.45379 | 3660.082 | 99.42 | | ^3B1u | 2 | 0.0943840 | 2.56832 | 20714.887 | 99.28 | | ^3B1u | 3 | 0.2550292 | 6.93970 | 55972.430 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 | | ^1B2g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 | | ^1B2g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 | | ^3B2g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 | | ^3B2g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 | | ^1B3g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 | | ^1B3g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 | | ^3B3g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 | | ^3B3g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1535413 | 4.17807 | 33698.425 | 96.23 | | ^1Au | 2 | 0.1770535 | 4.81787 | 38858.744 | 94.50 | | ^1Au | 3 | 0.6818641 | 18.55447 | 149651.868 | 81.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0943839 | 2.56832 | 20714.873 | 99.28 | | ^3Au | 2 | 0.1350915 | 3.67603 | 29649.158 | 98.83 | | ^3Au | 3 | 0.6849470 | 18.63836 | 150328.490 | 94.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8514090600 2 ^1Ag -108.7881326203 3 ^1Ag -108.7232198938 1 ^3Ag -108.6678571251 2 ^3Ag -108.6608121979 3 ^3Ag -108.5710418634 1 ^1B3u -108.7471879794 2 ^1B3u -108.6544621991 3 ^1B3u -108.6260850173 1 ^3B3u -108.7824297499 2 ^3B3u -108.7352337544 3 ^3B3u -108.6911226687 1 ^1B2u -108.7471879794 2 ^1B2u -108.6544621991 3 ^1B2u -108.6260850173 1 ^3B2u -108.7824297499 2 ^3B2u -108.7352337544 3 ^3B2u -108.6911226687 1 ^1B1g -108.7881326746 2 ^1B1g -108.7232175676 3 ^1B1g -108.7106017469 1 ^3B1g -108.8514160707 2 ^3B1g -108.7908537922 3 ^3B1g -108.6972426235 1 ^1B1u -108.9109657504 2 ^1B1u -108.8208451858 3 ^1B1u -108.5580697586 1 ^3B1u -109.0713423008 2 ^3B1u -108.9936348912 3 ^3B1u -108.8329897034 1 ^1B2g -108.9114967799 2 ^1B2g -108.7815179792 3 ^1B2g -108.5341872766 1 ^3B2g -108.9562061431 2 ^3B2g -108.8283655175 3 ^3B2g -108.5209641585 1 ^1B3g -108.9114967799 2 ^1B3g -108.7815179792 3 ^1B3g -108.5341872766 1 ^3B3g -108.9562061431 2 ^3B3g -108.8283655175 3 ^3B3g -108.5209641585 1 ^1Au -108.9344775385 2 ^1Au -108.9109653979 3 ^1Au -108.4061547766 1 ^3Au -108.9936349578 2 ^3Au -108.9529273595 3 ^3Au -108.4030718570 Total SCF energy: -108.5591567226 Total RSTAR energy: -109.0880188633 Total CC3 energy: -109.1545436066 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1756344 | 4.77925 | 38547.293 | 0.89 | | ^1Ag | 2 | 0.2465432 | 6.70878 | 54109.981 | 0.04 | | ^1Ag | 3 | 0.2981615 | 8.11339 | 65438.894 | 2.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3320489 | 9.03551 | 72876.310 | 5.59 | | ^3Ag | 2 | 0.3471902 | 9.44752 | 76199.430 | 1.30 | | ^3Ag | 3 | 0.4862169 | 13.23063 | 106712.268 | 96.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 | | ^1B3u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 | | ^1B3u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 | | ^3B3u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 | | ^3B3u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 | | ^1B2u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 | | ^1B2u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 | | ^3B2u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 | | ^3B2u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2465432 | 6.70878 | 54109.984 | 0.03 | | ^1B1g | 2 | 0.2981553 | 8.11322 | 65437.519 | 1.14 | | ^1B1g | 3 | 0.3094564 | 8.42074 | 67917.834 | 0.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1794314 | 4.88258 | 39380.642 | 0.25 | | ^3B1g | 2 | 0.2305020 | 6.27228 | 50589.349 | 0.76 | | ^3B1g | 3 | 0.3267067 | 8.89014 | 71703.830 | 3.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1430041 | 3.89134 | 31385.780 | 96.06 | | ^1B1u | 2 | 0.1754121 | 4.77321 | 38498.511 | 96.39 | | ^1B1u | 3 | 0.3969652 | 10.80197 | 87123.789 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0293083 | 0.79752 | 6432.435 | 99.35 | | ^3B1u | 2 | 0.0848701 | 2.30943 | 18626.825 | 99.35 | | ^3B1u | 3 | 0.2444244 | 6.65113 | 53644.965 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 | | ^1B2g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 | | ^1B2g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 | | ^3B2g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 | | ^3B2g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 | | ^1B3g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 | | ^1B3g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 | | ^3B3g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 | | ^3B3g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1227327 | 3.33973 | 26936.719 | 97.44 | | ^1Au | 2 | 0.1430001 | 3.89123 | 31384.890 | 96.06 | | ^1Au | 3 | 0.6305590 | 17.15838 | 138391.707 | 73.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0848664 | 2.30933 | 18626.020 | 99.35 | | ^3Au | 2 | 0.1151710 | 3.13396 | 25277.120 | 98.90 | | ^3Au | 3 | 0.6030385 | 16.40951 | 132351.658 | 3.70 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9789092170 2 ^1Ag -108.9080003895 3 ^1Ag -108.8563820621 1 ^3Ag -108.8224947048 2 ^3Ag -108.8073534546 3 ^3Ag -108.6683267326 1 ^1B3u -108.8919950280 2 ^1B3u -108.8026502997 3 ^1B3u -108.7555749841 1 ^3B3u -108.9303600249 2 ^3B3u -108.8816901404 3 ^3B3u -108.8233430941 1 ^1B2u -108.8919950280 2 ^1B2u -108.8026502997 3 ^1B2u -108.7555749841 1 ^3B2u -108.9303600249 2 ^3B2u -108.8816901404 3 ^3B2u -108.8233430941 1 ^1B1g -108.9080003779 2 ^1B1g -108.8563883271 3 ^1B1g -108.8450871816 1 ^3B1g -108.9751121957 2 ^3B1g -108.9240415716 3 ^3B1g -108.8278369172 1 ^1B1u -109.0115394684 2 ^1B1u -108.9791314838 3 ^1B1u -108.7575784117 1 ^3B1u -109.1252352772 2 ^3B1u -109.0696735472 3 ^3B1u -108.9101191575 1 ^1B2g -108.9967828895 2 ^1B2g -108.8766109769 3 ^1B2g -108.6634263170 1 ^3B2g -109.0339841020 2 ^3B2g -108.9131657067 3 ^3B2g -108.6511641661 1 ^1B3g -108.9967828895 2 ^1B3g -108.8766109769 3 ^1B3g -108.6634263170 1 ^3B3g -109.0339841020 2 ^3B3g -108.9131657067 3 ^3B3g -108.6511641661 1 ^1Au -109.0318108809 2 ^1Au -109.0115435233 3 ^1Au -108.5239845860 1 ^3Au -109.0696772163 2 ^3Au -109.0393725729 3 ^3Au -108.5515050760 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 72027.470 19432.539 Date and time (Linux) : Fri Jan 24 19:19:58 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 hours 0 minutes 32 seconds Total wall time used in DALTON: 5 hours 23 minutes 54 seconds Date and time (Linux) : Fri Jan 24 19:19:58 2020 Host name : nazare121