************************************************************************ *************** 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) : Wed Jan 22 20:06:08 2020 Host name : nazare085.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.25000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.59 seconds Total CPU time used in HERMIT: 2.79 seconds Total wall time used in HERMIT: 0.71 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 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 9 | 3 1 1 0 2 1 1 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -198.613471848 2.45D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000666 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.765582390 5.20D-01 -1.52D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998181 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.774003728 1.08D-01 -8.42D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000707 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.774821704 3.89D-02 -8.18D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999681 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.774893950 7.34D-03 -7.22D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000002 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.774896662 8.22D-04 -2.71D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999949 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.774896710 9.62D-05 -4.76D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999952 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.774896711 9.79D-06 -6.79D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999952 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.774896711 8.17D-07 -8.19D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.774896710699 8.17D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.41941005 -1.81526784 -0.78604813 0.45632021 0.64638249 1.41342039 1.96712183 1.99981280 2.38401607 4.08758044 4.19266224 5.07512923 5.20130490 5.25348796 6.56581595 10.75639080 11.42809960 11.82689436 11.90490886 14.50499945 14.64278650 14.88864642 15.02100890 2 B3u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512 4.37265144 5.12007932 5.48470146 11.23105799 11.75744205 14.30392160 14.75924287 15.10962077 15.52541216 31.23223931 33.86911141 3 B2u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512 4.37265144 5.12007932 5.48470146 11.23105799 11.75744205 14.30392160 14.75924287 15.10962077 15.52541216 31.23223931 33.86911141 4 B1g 1.41342039 4.08758044 5.20130490 11.42809960 11.90490886 14.88864642 15.02100890 31.19124607 5 B1u -26.41910223 -1.47136095 0.16040932 0.54242732 0.91875817 1.75643306 2.00882669 2.36888899 3.55444099 5.02854392 5.02936385 5.35680126 5.42092776 6.42112421 7.90544212 11.38101017 11.92540769 12.43061398 13.12271921 14.35970479 14.91549176 15.52744092 6 B2g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276 5.23808968 5.43960894 6.33660755 11.99508903 13.14892061 14.41676915 15.07008863 15.22212838 16.48715689 31.66183168 34.21747208 7 B3g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276 5.23808968 5.43960894 6.33660755 11.99508903 13.14892061 14.41676915 15.07008863 15.22212838 16.48715689 31.66183168 34.21747208 8 Au 1.75643306 5.02936385 5.42092776 11.92540769 12.43061398 14.91549176 15.52744092 31.38883378 E(LUMO) : 0.16040932 au (symmetry 5) - E(HOMO) : -0.64673588 au (symmetry 6) ------------------------------------------ gap : 0.80714520 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.636 0.344 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.774896710699 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.174896710699 @ Final gradient norm: 0.000000816701 Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0067 0.0037 0.0878 0.0228 0.0000 -0.2350 2 F :s 0.0046 0.6391 0.1874 0.0615 0.0535 0.0000 -1.3579 3 F :s -0.0001 0.0022 -0.0112 -0.8718 -0.2387 -0.0000 2.3257 4 F :s -0.0015 0.0017 0.0005 0.0521 0.0012 0.0000 -2.4772 5 F :s -0.0018 -0.0409 0.1266 3.0965 0.4928 -0.0000 -3.6236 6 F :pz -0.0056 -0.1098 0.6388 -0.1045 0.2090 -0.0000 -0.0438 7 F :pz 0.0028 -0.0075 -0.0046 0.1089 -0.5884 0.0000 0.1126 8 F :pz 0.0035 0.0109 0.0197 -0.5367 2.7022 -0.0000 -0.3615 9 F :pz 0.0013 0.0180 -0.0245 0.2890 -1.3825 0.0000 0.2411 10 F :dxx -0.0006 0.0012 0.0008 -0.0318 -0.0065 -0.0038 0.0776 11 F :dyy -0.0006 0.0012 0.0008 -0.0318 -0.0065 0.0038 0.0776 12 F :dzz -0.0001 0.0024 -0.0031 -0.0330 -0.0132 -0.0000 0.0783 13 F :dxx 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 -0.0265 0.1781 14 F :dyy 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 0.0265 0.1781 15 F :dzz -0.0007 0.0008 -0.0027 -0.0586 -0.0063 -0.0000 0.1310 16 F :dxx 0.0000 0.0008 -0.0062 -0.5743 -0.1623 -0.3438 1.3619 17 F :dyy 0.0000 0.0008 -0.0062 -0.5743 -0.1623 0.3438 1.3619 18 F :dzz 0.0001 0.0083 -0.0249 -0.5774 -0.1626 -0.0000 1.1396 19 F :fxxz -0.0001 0.0002 -0.0004 0.0027 -0.0144 -0.0005 0.0017 20 F :fyyz -0.0001 0.0002 -0.0004 0.0027 -0.0144 0.0005 0.0017 21 F :fzzz -0.0001 -0.0002 0.0006 0.0028 -0.0128 0.0000 0.0022 22 F :fxxz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 0.0083 0.0474 23 F :fyyz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 -0.0083 0.0474 24 F :fzzz -0.0002 -0.0036 0.0016 0.0563 -0.2791 0.0000 0.0440 25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 0.0071 0.0261 26 F :g500 -0.0003 0.0004 0.0001 -0.0213 -0.0051 0.0000 0.0522 27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 0.0537 28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 -0.0071 0.0261 29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 0.0537 30 F :g500 0.0000 0.0008 -0.0010 -0.0111 -0.0057 -0.0000 0.0313 Orbital 8 9 10 11 12 13 1 F :s -0.0305 0.0232 -0.0000 0.0661 -0.3943 -0.0000 2 F :s -0.2859 0.2160 -0.0000 -0.0564 -0.8797 -0.0000 3 F :s 0.2512 -0.2913 -0.0000 -1.2104 5.2568 -0.0000 4 F :s -0.6460 0.7982 0.0000 2.2626 -8.5278 0.0000 5 F :s -0.0407 -0.1444 0.0000 0.3561 -2.7487 0.0000 6 F :pz -0.2561 -0.6658 -0.0000 0.5762 0.2784 0.0000 7 F :pz -1.0954 -1.5254 0.0000 -0.4859 -0.4006 -0.0000 8 F :pz 4.8691 5.9955 0.0000 1.8024 2.1552 -0.0000 9 F :pz -1.0042 -0.4528 0.0000 -0.2039 -0.2267 -0.0000 10 F :dxx 0.0073 -0.0068 -0.0006 -0.0570 0.1588 0.0737 11 F :dyy 0.0073 -0.0068 0.0006 -0.0570 0.1588 -0.0737 12 F :dzz 0.0066 -0.0079 0.0000 0.0204 0.1817 0.0000 13 F :dxx -0.0116 -0.0069 0.0088 -0.0743 0.3983 0.0222 14 F :dyy -0.0116 -0.0069 -0.0088 -0.0743 0.3983 -0.0222 15 F :dzz 0.0979 -0.0397 -0.0000 -0.1407 0.3574 -0.0000 16 F :dxx -0.1213 0.0327 0.0512 -0.1228 1.3971 -0.2310 17 F :dyy -0.1213 0.0327 -0.0512 -0.1228 1.3971 0.2310 18 F :dzz 0.5010 -0.3368 0.0000 -0.4853 1.3632 -0.0000 19 F :fxxz -0.0228 -0.0274 -0.0327 -0.0206 -0.0235 -0.0001 20 F :fyyz -0.0228 -0.0274 0.0327 -0.0206 -0.0235 0.0001 21 F :fzzz -0.0245 -0.0255 -0.0000 -0.0141 -0.0205 0.0000 22 F :fxxz -0.5288 -0.6660 0.3421 -0.2016 -0.2929 -0.0097 23 F :fyyz -0.5288 -0.6660 -0.3421 -0.2016 -0.2929 0.0097 24 F :fzzz -0.5081 -0.6986 -0.0000 -0.4011 -0.3584 0.0000 25 F :g500 0.0072 -0.0068 -0.0010 -0.0295 0.0554 0.0476 26 F :g500 0.0145 -0.0135 -0.0000 -0.0589 0.1108 0.0000 27 F :g500 0.0010 0.0018 -0.0069 0.0012 0.1211 0.0510 28 F :g500 0.0072 -0.0068 0.0010 -0.0295 0.0554 -0.0476 29 F :g500 0.0010 0.0018 0.0069 0.0012 0.1211 -0.0510 30 F :g500 -0.0089 0.0021 0.0000 0.0247 0.0709 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6814 0.3318 -0.1851 -0.7102 0.1498 0.0000 -0.5761 2 F :px -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547 3 F :px 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073 4 F :px -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607 5 F :dxz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242 6 F :dxz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146 7 F :dxz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059 8 F :fxxx 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702 9 F :fxyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702 10 F :fxzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783 11 F :fxxx -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436 12 F :fxyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436 13 F :fxzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437 14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141 15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141 16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127 Orbital 8 9 10 11 1 F :px 0.0207 0.2434 0.0000 5.3028 2 F :px -0.0395 -0.2274 -0.0000 -2.5163 3 F :px 0.3799 0.3501 -0.0000 -5.7948 4 F :px -0.0240 -0.0962 -0.0000 -1.0790 5 F :dxz 0.1493 -0.0144 0.0000 -0.0248 6 F :dxz 0.0046 0.4411 -0.0000 0.3411 7 F :dxz -0.4394 -0.0228 -0.0000 0.0002 8 F :fxxx -0.0050 -0.0070 -0.0018 0.0485 9 F :fxyy -0.0050 -0.0070 0.0055 0.0485 10 F :fxzz -0.0151 0.0148 0.0000 0.0264 11 F :fxxx -0.1191 -0.0511 -0.0031 0.5648 12 F :fxyy -0.1191 -0.0511 0.0094 0.5648 13 F :fxzz 0.0965 -0.1060 0.0000 0.5594 14 F :g500 0.0878 0.1107 -0.1437 -0.0549 15 F :g500 0.0878 0.1107 0.4312 -0.0549 16 F :g500 0.1088 -0.2541 0.0000 -0.0259 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6814 0.3318 -0.1851 -0.7102 0.1498 -0.0000 -0.5761 2 F :py -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547 3 F :py 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073 4 F :py -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607 5 F :dyz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242 6 F :dyz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146 7 F :dyz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059 8 F :fxxy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702 9 F :fyyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702 10 F :fyzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783 11 F :fxxy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436 12 F :fyyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436 13 F :fyzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437 14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141 15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141 16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127 Orbital 8 9 10 11 1 F :py 0.0207 0.2434 -0.0000 5.3028 2 F :py -0.0395 -0.2274 0.0000 -2.5163 3 F :py 0.3799 0.3501 0.0000 -5.7948 4 F :py -0.0240 -0.0962 0.0000 -1.0790 5 F :dyz 0.1493 -0.0144 0.0000 -0.0248 6 F :dyz 0.0046 0.4411 -0.0000 0.3411 7 F :dyz -0.4394 -0.0228 -0.0000 0.0002 8 F :fxxy -0.0050 -0.0070 0.0055 0.0485 9 F :fyyy -0.0050 -0.0070 -0.0018 0.0485 10 F :fyzz -0.0151 0.0148 0.0000 0.0264 11 F :fxxy -0.1191 -0.0511 0.0094 0.5648 12 F :fyyy -0.1191 -0.0511 -0.0031 0.5648 13 F :fyzz 0.0965 -0.1060 -0.0000 0.5594 14 F :g500 0.0878 0.1107 0.4312 -0.0549 15 F :g500 0.0878 0.1107 -0.1437 -0.0549 16 F :g500 0.1088 -0.2541 -0.0000 -0.0259 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0077 -0.0011 0.1473 -0.0112 -0.0000 -0.1782 -0.0341 2 F :dxy 0.0531 0.0176 0.0444 0.0053 0.0000 3.9179 0.8825 3 F :dxy 0.6876 0.1024 -0.4621 -0.0168 0.0000 0.1083 -0.0033 4 F :fxyz 0.0009 -0.0653 -0.0002 0.0238 -0.0000 -0.1827 0.7861 5 F :fxyz -0.0167 0.6841 -0.0194 0.0493 0.0000 0.0772 -0.3066 6 F :g500 -0.0143 -0.0020 0.0953 -0.0758 -0.2041 -0.4979 -0.1067 7 F :g500 -0.0143 -0.0020 0.0953 -0.0758 0.2041 -0.4979 -0.1067 8 F :g500 -0.0137 -0.0138 0.1020 0.4538 -0.0000 -0.4865 -0.1374 Orbital 8 1 F :dxy -3.7856 2 F :dxy 15.3351 3 F :dxy -0.4302 6 F :g500 -1.6352 7 F :g500 -1.6352 8 F :g500 -1.6429 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0040 0.0014 0.0344 0.0931 0.0000 -0.1024 2 F :s 0.0043 0.7052 -0.2619 0.0558 0.1410 0.0000 -0.6056 3 F :s -0.0002 0.0088 -0.0088 -0.2784 -1.1941 -0.0000 0.8982 4 F :s -0.0012 0.0041 0.0461 0.1891 -1.1411 0.0000 -1.1285 5 F :s -0.0013 0.0138 -0.6580 -0.2770 9.8234 -0.0000 0.1294 6 F :pz -0.0054 0.1160 0.6786 -0.4347 0.0812 0.0000 -0.6923 7 F :pz 0.0032 -0.0008 0.0561 0.2794 -0.1971 -0.0000 -0.6551 8 F :pz 0.0017 -0.0165 -0.2878 -1.5313 0.9807 0.0000 3.3083 9 F :pz 0.0011 -0.0151 0.6428 1.6617 -3.0669 0.0000 -1.1479 10 F :dxx -0.0005 0.0022 -0.0022 -0.0114 -0.0354 -0.0026 0.0308 11 F :dyy -0.0005 0.0022 -0.0022 -0.0114 -0.0354 0.0026 0.0308 12 F :dzz -0.0001 0.0004 -0.0000 -0.0132 -0.0358 -0.0000 0.0347 13 F :dxx 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 -0.0379 0.0618 14 F :dyy 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 0.0379 0.0618 15 F :dzz -0.0009 -0.0005 0.0043 -0.0071 -0.1084 0.0000 0.0545 16 F :dxx 0.0000 0.0051 0.0107 -0.1175 -1.0553 -0.4049 0.3185 17 F :dyy 0.0000 0.0051 0.0107 -0.1175 -1.0553 0.4049 0.3185 18 F :dzz 0.0004 -0.0002 -0.0043 -0.3065 -0.9334 -0.0000 1.1051 19 F :fxxz -0.0001 -0.0000 0.0028 0.0121 -0.0047 0.0008 -0.0299 20 F :fyyz -0.0001 -0.0000 0.0028 0.0121 -0.0047 -0.0008 -0.0299 21 F :fzzz -0.0001 0.0002 0.0024 0.0084 -0.0030 0.0000 -0.0209 22 F :fxxz 0.0000 0.0007 0.0329 0.1526 -0.0903 -0.0076 -0.3659 23 F :fyyz 0.0000 0.0007 0.0329 0.1526 -0.0903 0.0076 -0.3659 24 F :fzzz -0.0001 0.0014 0.0377 0.1797 -0.1105 -0.0000 -0.4430 25 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 0.0085 0.0132 26 F :g500 -0.0003 0.0009 -0.0009 -0.0083 -0.0241 0.0000 0.0263 27 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 0.0080 0.0136 28 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 -0.0085 0.0132 29 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 -0.0080 0.0136 30 F :g500 0.0000 0.0001 0.0000 -0.0041 -0.0119 -0.0000 0.0088 Orbital 8 9 10 11 12 1 F :s -0.2075 0.0523 0.1036 -0.0000 -0.3778 2 F :s -1.1946 0.2730 0.1449 -0.0000 -0.8629 3 F :s 2.5209 -1.2426 -1.0972 0.0000 6.1872 4 F :s -1.0704 0.9593 2.0558 -0.0000 -8.6985 5 F :s -10.1101 -0.1324 -1.2736 -0.0000 -7.8785 6 F :pz 0.1556 0.1140 -0.2612 -0.0000 0.1067 7 F :pz 0.2460 -3.9687 0.4705 0.0000 0.0996 8 F :pz -1.2133 15.7857 -3.9572 0.0000 -0.8519 9 F :pz 2.3946 0.0871 1.1904 0.0000 1.4855 10 F :dxx 0.0733 -0.0308 -0.0613 -0.0362 0.1478 11 F :dyy 0.0733 -0.0308 -0.0613 0.0362 0.1478 12 F :dzz 0.0646 0.0031 -0.0064 0.0000 0.1983 13 F :dxx 0.1952 -0.0459 -0.1064 -0.0102 0.4487 14 F :dyy 0.1952 -0.0459 -0.1064 0.0102 0.4487 15 F :dzz 0.1902 -0.2397 0.0161 0.0000 0.5791 16 F :dxx 1.9291 -0.3693 -0.0247 0.0731 2.1881 17 F :dyy 1.9291 -0.3693 -0.0247 -0.0731 2.1881 18 F :dzz 1.2100 -2.5598 -0.8367 0.0000 1.5593 19 F :fxxz 0.0084 -0.0237 0.0725 -0.0261 0.0120 20 F :fyyz 0.0084 -0.0237 0.0725 0.0261 0.0120 21 F :fzzz 0.0033 -0.0244 0.0532 -0.0000 0.0006 22 F :fxxz 0.1170 -1.4759 0.6342 0.3478 0.0978 23 F :fyyz 0.1170 -1.4759 0.6342 -0.3478 0.0978 24 F :fzzz 0.1630 -1.5166 0.7970 -0.0000 0.1759 25 F :g500 0.0240 -0.0203 -0.0254 -0.0239 0.0519 26 F :g500 0.0480 -0.0406 -0.0509 0.0000 0.1038 27 F :g500 0.0598 -0.0068 -0.0044 -0.0172 0.1457 28 F :g500 0.0240 -0.0203 -0.0254 0.0239 0.0519 29 F :g500 0.0598 -0.0068 -0.0044 0.0172 0.1457 30 F :g500 0.0269 0.0164 0.0027 0.0000 0.0753 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7523 -0.3060 -0.5020 0.4154 0.0000 0.6160 -0.2251 2 F :px -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547 3 F :px -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086 4 F :px 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487 5 F :dxz 0.0001 0.0023 0.0009 -0.0060 0.0000 -0.0312 -0.1669 6 F :dxz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085 7 F :dxz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383 8 F :fxxx 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120 9 F :fxyy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120 10 F :fxzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108 11 F :fxxx 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075 12 F :fxyy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075 13 F :fxzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838 14 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095 15 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095 16 F :g500 0.0001 0.0012 -0.0130 -0.0173 0.0000 -0.0192 -0.0938 Orbital 8 9 10 11 1 F :px 0.0161 0.0000 1.2928 5.0319 2 F :px 0.6501 -0.0000 -0.5922 -2.2945 3 F :px -2.3516 -0.0000 -1.5622 -5.8593 4 F :px -0.0853 -0.0000 -0.3059 -0.9065 5 F :dxz -0.0552 0.0000 -0.0173 0.0335 6 F :dxz 0.0719 -0.0000 0.5662 -0.8692 7 F :dxz 1.1089 0.0000 0.2686 -0.0801 8 F :fxxx -0.0085 0.0047 0.0559 0.0205 9 F :fxyy -0.0085 -0.0140 0.0559 0.0205 10 F :fxzz 0.0450 0.0000 -0.1272 0.1083 11 F :fxxx 0.3995 0.0009 0.1544 0.5778 12 F :fxyy 0.3995 -0.0028 0.1544 0.5778 13 F :fxzz -0.4645 0.0000 0.0423 0.5932 14 F :g500 -0.0349 -0.1449 -0.2315 0.1407 15 F :g500 -0.0349 0.4346 -0.2315 0.1407 16 F :g500 -0.0571 0.0000 0.1337 0.0714 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7523 -0.3060 -0.5020 0.4154 -0.0000 0.6160 -0.2251 2 F :py -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547 3 F :py -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086 4 F :py 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487 5 F :dyz 0.0001 0.0023 0.0009 -0.0060 -0.0000 -0.0312 -0.1669 6 F :dyz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085 7 F :dyz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383 8 F :fxxy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120 9 F :fyyy 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120 10 F :fyzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108 11 F :fxxy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075 12 F :fyyy 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075 13 F :fyzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838 14 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095 15 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095 16 F :g500 0.0001 0.0012 -0.0130 -0.0173 -0.0000 -0.0192 -0.0938 Orbital 8 9 10 11 1 F :py 0.0161 0.0000 1.2928 5.0319 2 F :py 0.6501 -0.0000 -0.5922 -2.2945 3 F :py -2.3516 -0.0000 -1.5622 -5.8593 4 F :py -0.0853 -0.0000 -0.3059 -0.9065 5 F :dyz -0.0552 0.0000 -0.0173 0.0335 6 F :dyz 0.0719 -0.0000 0.5662 -0.8692 7 F :dyz 1.1089 -0.0000 0.2686 -0.0801 8 F :fxxy -0.0085 -0.0140 0.0559 0.0205 9 F :fyyy -0.0085 0.0047 0.0559 0.0205 10 F :fyzz 0.0450 0.0000 -0.1272 0.1083 11 F :fxxy 0.3995 -0.0028 0.1544 0.5778 12 F :fyyy 0.3995 0.0009 0.1544 0.5778 13 F :fyzz -0.4645 0.0000 0.0423 0.5932 14 F :g500 -0.0349 0.4346 -0.2315 0.1407 15 F :g500 -0.0349 -0.1449 -0.2315 0.1407 16 F :g500 -0.0571 0.0000 0.1337 0.0714 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0053 0.0723 0.1425 -0.0000 0.0074 -0.1967 0.0398 2 F :dxy 0.0758 0.0203 0.0025 0.0000 -0.0657 4.0427 -0.6118 3 F :dxy 0.8099 -0.1461 -0.5903 0.0000 0.0566 0.1325 -0.0999 4 F :fxyz -0.0017 0.0521 -0.0325 0.0000 -0.1014 -0.1118 -0.8217 5 F :fxyz 0.0151 -0.6956 0.4344 -0.0000 -0.0465 0.0415 0.4510 6 F :g500 -0.0170 0.0478 0.0904 -0.2042 -0.0735 -0.5112 0.0941 7 F :g500 -0.0170 0.0478 0.0904 0.2042 -0.0735 -0.5112 0.0941 8 F :g500 -0.0159 0.0345 0.1016 -0.0000 0.4731 -0.5168 -0.0027 Orbital 8 1 F :dxy -3.7924 2 F :dxy 15.3373 3 F :dxy -0.4783 6 F :g500 -1.6344 7 F :g500 -1.6344 8 F :g500 -1.6280 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4194 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4191 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 : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3387949519680262 Iter. 1: Coupled cluster CC2 energy : -199.3387593759094898 Iter. 2: Coupled cluster CC2 energy : -199.3447041319788582 Iter. 3: Coupled cluster CC2 energy : -199.3456540774290602 Iter. 4: Coupled cluster CC2 energy : -199.3455643070835208 Iter. 5: Coupled cluster CC2 energy : -199.3455562368331471 Iter. 6: Coupled cluster CC2 energy : -199.3455645116783330 Iter. 7: Coupled cluster CC2 energy : -199.3455642584486611 Iter. 8: Coupled cluster CC2 energy : -199.3455642662072762 CC2 energy converged to within 0.10D-07 is -199.345564266207 Final 2-norm of the CC vector function: 5.24504637D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total MP2 energy: -199.3387949520 Total CC2 energy: -199.3455642662 +--------------------------------------------+ ! 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: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8879666000 24.1628003180 2 0.9071445224 24.6846581332 3 0.9106101517 24.7789627040 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.457597666214212 @@ 1 2 -198.438419743799727 @@ 1 3 -198.434954114486800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9097 % Double Excitation Contribution : 4.0903 % ||T1||/||T2|| : 4.8423 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 | | 0.198303 | | 3 3 | 1 1 | 70 | | -0.198303 | | 6 6 | 1 1 | 113 | | -0.662085 | | 7 7 | 1 1 | 128 | | 0.662085 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043285 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043285 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.071348 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.071348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7400 % Double Excitation Contribution : 4.2600 % ||T1||/||T2|| : 4.7407 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 | | 0.864175 | | 2 2 | 1 1 | 55 | | 0.277705 | | 3 3 | 1 1 | 70 | | 0.277705 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.056986 | | 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.047119 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.052454 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.052454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6939 % Double Excitation Contribution : 6.3061 % ||T1||/||T2|| : 3.8546 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 | | -0.361273 | | 2 2 | 1 1 | 55 | | 0.312833 | | 3 3 | 1 1 | 70 | | 0.312833 | | 6 6 | 1 1 | 113 | | 0.546970 | | 7 7 | 1 1 | 128 | | 0.546970 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.082232 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.082232 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.073718 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.073718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050224 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8324955885 22.6533573105 2 0.8688161272 23.6416894456 3 0.8881950631 24.1690171146 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.513068677754518 @@ 1 2 -198.476748138985329 @@ 1 3 -198.457369203135897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.4749 % / 0.5872 % ||T1||/||T2|| : 9.6517 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 | | 0.253118 | | 2 2 | 1 1 | 55 | | -0.377839 | | 3 3 | 1 1 | 70 | | -0.377839 | | 6 6 | 1 1 | 113 | | 0.545146 | | 7 7 | 1 1 | 128 | | 0.545146 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020682 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025199 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020682 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6818 % Double Excitation Contribution (+/-): 0.4310 % / 0.8872 % ||T1||/||T2|| : 8.6523 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 | | -0.331131 | | 3 3 | 1 1 | 70 | | 0.331131 | | 6 6 | 1 1 | 113 | | 0.616646 | | 7 7 | 1 1 | 128 | | -0.616646 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.026285 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.027702 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029641 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | -0.027702 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8007 % Double Excitation Contribution (+/-): 0.3871 % / 0.8122 % ||T1||/||T2|| : 9.0764 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 | | 0.904744 | | 5 5 | 1 1 | 85 | | -0.320014 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.022047 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.022047 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031946 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.024533 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272735219 6.1844271246 2 0.7339633900 19.9721598014 3 0.8219929100 22.3675648915 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.118290744328334 @@ 2 2 -198.611600876205159 @@ 2 3 -198.523571356219946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1772 % Double Excitation Contribution : 3.8228 % ||T1||/||T2|| : 5.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.956447 | | 5 6 | 2 1 | 82 | | -0.205028 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.110654 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.052612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6266 % Double Excitation Contribution : 5.3734 % ||T1||/||T2|| : 4.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.944823 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.046516 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.102987 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.057034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2413 % Double Excitation Contribution : 6.7587 % ||T1||/||T2|| : 3.7143 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 | | 0.955795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053300 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.151537 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.068962 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1773753042 4.8266275524 2 0.7195264165 19.5793097678 3 0.8044672041 21.8906661761 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.168188961990069 @@ 2 2 -198.626037849736718 @@ 2 3 -198.541097062070293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.2877 % / 0.8333 % ||T1||/||T2|| : 9.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.965454 | | 5 6 | 2 1 | 82 | | -0.224599 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.047267 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.024498 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.023532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1780 % Double Excitation Contribution (+/-): 0.6360 % / 1.1860 % ||T1||/||T2|| : 7.3405 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 | | 0.234272 | | 5 6 | 1 1 | 81 | | 0.202400 | | 5 6 | 2 1 | 82 | | 0.934077 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052104 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198170 Printed all double excitations greater than 0.026997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2180 % Double Excitation Contribution (+/-): 1.0649 % / 1.7171 % ||T1||/||T2|| : 5.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.946765 | | 5 6 | 2 1 | 82 | | -0.199415 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068968 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.033372 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.077444 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033358 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272735219 6.1844271246 2 0.7339633900 19.9721598014 3 0.8219929100 22.3675648915 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.118290744328306 @@ 3 2 -198.611600876205131 @@ 3 3 -198.523571356219946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1772 % Double Excitation Contribution : 3.8228 % ||T1||/||T2|| : 5.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.956447 | | 5 7 | 2 1 | 90 | | -0.205028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.110654 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.052612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6266 % Double Excitation Contribution : 5.3734 % ||T1||/||T2|| : 4.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.944823 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.046516 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.102987 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.057034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2413 % Double Excitation Contribution : 6.7587 % ||T1||/||T2|| : 3.7143 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 | | 0.955795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053300 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.151537 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.068962 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051995 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1773753042 4.8266275524 2 0.7195264165 19.5793097678 3 0.8044672041 21.8906661761 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.168188961990069 @@ 3 2 -198.626037849736718 @@ 3 3 -198.541097062070321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.2877 % / 0.8333 % ||T1||/||T2|| : 9.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.965454 | | 5 7 | 2 1 | 90 | | -0.224599 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.047267 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.024498 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.023532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1780 % Double Excitation Contribution (+/-): 0.6360 % / 1.1860 % ||T1||/||T2|| : 7.3405 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 | | 0.234272 | | 5 7 | 1 1 | 89 | | 0.202400 | | 5 7 | 2 1 | 90 | | 0.934077 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052104 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198170 Printed all double excitations greater than 0.026997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2180 % Double Excitation Contribution (+/-): 1.0649 % / 1.7171 % ||T1||/||T2|| : 5.9115 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 | | 0.946765 | | 5 7 | 2 1 | 90 | | -0.199415 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.033372 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068968 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.077444 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8879663916 24.1627946480 2 0.8880970166 24.1663491339 3 0.9235994633 25.1324198518 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.457597874582319 @@ 4 2 -198.457467249625239 @@ 4 3 -198.421964802912896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5456 % Double Excitation Contribution : 4.4544 % ||T1||/||T2|| : 4.6314 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 | | -0.197812 | | 3 2 | 1 1 | 17 | | -0.198044 | | 6 7 | 1 1 | 70 | | 0.660463 | | 7 6 | 1 1 | 55 | | 0.661190 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071178 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8211 % Double Excitation Contribution : 4.1789 % ||T1||/||T2|| : 4.7885 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 | | -0.212626 | | 3 2 | 1 1 | 17 | | 0.212508 | | 6 7 | 1 1 | 70 | | 0.657251 | | 7 6 | 1 1 | 55 | | -0.656859 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.070086 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.070044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8249 % Double Excitation Contribution : 7.1751 % ||T1||/||T2|| : 3.5968 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 | | 0.655290 | | 3 2 | 1 1 | 17 | | 0.655115 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.111200 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.111231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053573 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8688162446 23.6416926397 2 0.8885409797 24.1784299838 3 0.9197376835 25.0273354775 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.476748021604607 @@ 4 2 -198.457023286549600 @@ 4 3 -198.425826582729798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6818 % Double Excitation Contribution (+/-): 0.4310 % / 0.8872 % ||T1||/||T2|| : 8.6523 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 | | -0.331129 | | 3 2 | 1 1 | 17 | | -0.331125 | | 6 7 | 1 1 | 70 | | 0.616649 | | 7 6 | 1 1 | 55 | | 0.616646 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.027703 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029642 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.027703 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3800 % Double Excitation Contribution (+/-): 0.5380 % / 1.0819 % ||T1||/||T2|| : 7.7929 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 | | -0.216350 | | 3 2 | 1 1 | 17 | | 0.216346 | | 6 7 | 1 1 | 70 | | 0.665504 | | 7 6 | 1 1 | 55 | | -0.665496 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.033188 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.035481 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.033188 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.035481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8403 % Double Excitation Contribution (+/-): 1.2377 % / 1.9220 % ||T1||/||T2|| : 5.5361 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 | | 0.616085 | | 3 2 | 1 1 | 17 | | 0.615997 | | 6 7 | 1 1 | 70 | | 0.320819 | | 7 6 | 1 1 | 55 | | 0.320771 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.051418 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.051431 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056020 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035551 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5999344908 16.3250479287 2 0.7604145602 20.6919327567 3 0.8262023258 22.4821089228 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.745629775452414 @@ 5 2 -198.585149705997850 @@ 5 3 -198.519361940394873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5980 % Double Excitation Contribution : 3.4020 % ||T1||/||T2|| : 5.3286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.300042 | | 3 7 | 1 1 | 129 | | -0.300042 | | 5 1 | 1 2 | 29 | | 0.863565 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.041017 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.075281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196569 Printed all double excitations greater than 0.036889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1142 % Double Excitation Contribution : 4.8858 % ||T1||/||T2|| : 4.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.687363 | | 3 7 | 1 1 | 129 | | 0.687363 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.080664 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080664 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.069113 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.069113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2981 % Double Excitation Contribution : 5.7019 % ||T1||/||T2|| : 4.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.592887 | | 3 7 | 1 1 | 129 | | 0.592887 | | 5 1 | 1 2 | 29 | | 0.383944 | | 5 1 | 2 2 | 30 | | 0.236725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.087259 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.087259 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064044 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.052695 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.052695 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.064044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047757 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3604890048 9.8094048121 2 0.7262591378 19.7625164359 3 0.7475918841 20.3430099892 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.985075261443853 @@ 5 2 -198.619305128362186 @@ 5 3 -198.597972382154097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4810 % Double Excitation Contribution (+/-): 0.1388 % / 0.3802 % ||T1||/||T2|| : 13.8444 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 | | 0.960094 | | 5 1 | 2 2 | 30 | | -0.254589 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4418 % Double Excitation Contribution (+/-): 0.6627 % / 0.8956 % ||T1||/||T2|| : 7.9483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687634 | | 3 7 | 1 1 | 129 | | 0.687634 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039042 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.039042 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034923 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2402 % Double Excitation Contribution (+/-): 0.6370 % / 1.1228 % ||T1||/||T2|| : 7.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.696109 | | 3 7 | 1 1 | 129 | | -0.696109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039923 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.039923 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.028214 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.028214 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037352 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.037352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026532 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3930922043 10.6965830021 2 0.6535839815 17.7849248337 3 0.8418564843 22.9080802445 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.952472061873038 @@ 6 2 -198.691980284719762 @@ 6 3 -198.503707781886163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7771 % Double Excitation Contribution : 5.2229 % ||T1||/||T2|| : 4.2599 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 | 31 | | 0.950444 | | 5 2 | 2 1 | 32 | | -0.199864 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.143176 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.064079 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9086 % Double Excitation Contribution : 5.0914 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.963168 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.055191 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.111339 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056444 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049813 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2730 % Double Excitation Contribution : 4.7270 % ||T1||/||T2|| : 4.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.940627 | | 5 2 | 2 1 | 32 | | -0.224049 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.052379 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.100810 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.049373 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.047413 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043483 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3540990079 9.6355241514 2 0.6409599128 17.4414064495 3 0.8371771737 22.7807497258 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.991465258342942 @@ 6 2 -198.704604353438697 @@ 6 3 -198.508387092491688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6575 % Double Excitation Contribution (+/-): 0.2962 % / 1.0463 % ||T1||/||T2|| : 8.5725 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 | 31 | | 0.965840 | | 5 2 | 2 1 | 32 | | -0.216709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.058294 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.029410 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1579 % Double Excitation Contribution (+/-): 0.6786 % / 1.1635 % ||T1||/||T2|| : 7.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977564 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.027196 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055116 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2996 % Double Excitation Contribution (+/-): 0.5861 % / 1.1142 % ||T1||/||T2|| : 7.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.936578 | | 5 2 | 2 1 | 32 | | -0.296893 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.048457 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026079 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3930922043 10.6965830021 2 0.6535839815 17.7849248337 3 0.8418564843 22.9080802445 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.952472061873038 @@ 7 2 -198.691980284719762 @@ 7 3 -198.503707781886135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7771 % Double Excitation Contribution : 5.2229 % ||T1||/||T2|| : 4.2599 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 | 39 | | 0.950444 | | 5 3 | 2 1 | 40 | | -0.199864 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.143176 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.064079 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9086 % Double Excitation Contribution : 5.0914 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.963168 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.055191 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.111339 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056444 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049813 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2730 % Double Excitation Contribution : 4.7270 % ||T1||/||T2|| : 4.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.940627 | | 5 3 | 2 1 | 40 | | -0.224049 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.052379 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.100810 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.049373 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.047413 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043483 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3540990079 9.6355241514 2 0.6409599128 17.4414064495 3 0.8371771737 22.7807497258 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.991465258342942 @@ 7 2 -198.704604353438668 @@ 7 3 -198.508387092491660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6575 % Double Excitation Contribution (+/-): 0.2962 % / 1.0463 % ||T1||/||T2|| : 8.5725 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 | 39 | | 0.965840 | | 5 3 | 2 1 | 40 | | -0.216709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.058294 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.029410 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1579 % Double Excitation Contribution (+/-): 0.6786 % / 1.1635 % ||T1||/||T2|| : 7.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977564 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.027196 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055116 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2996 % Double Excitation Contribution (+/-): 0.5861 % / 1.1142 % ||T1||/||T2|| : 7.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.936578 | | 5 3 | 2 1 | 40 | | -0.296893 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.048457 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026079 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7604163616 20.6919817748 2 0.7623243998 20.7439021350 3 1.0506651350 28.5900526634 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.585147904617855 @@ 8 2 -198.583239866428642 @@ 8 3 -198.294899131247661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1142 % Double Excitation Contribution : 4.8858 % ||T1||/||T2|| : 4.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687434 | | 3 6 | 1 1 | 55 | | 0.687293 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080649 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.080666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2710 % Double Excitation Contribution : 4.7290 % ||T1||/||T2|| : 4.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.687679 | | 3 6 | 1 1 | 55 | | 0.687738 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080704 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.080697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3350 % Double Excitation Contribution : 6.6650 % ||T1||/||T2|| : 3.7421 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 | 32 | | 0.681664 | | 7 2 | 1 1 | 17 | | 0.681727 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.107067 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.107055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051633 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7475950729 20.3430967631 2 0.7625834498 20.7509512459 3 1.0431782612 28.3863244654 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.597969193270984 @@ 8 2 -198.582980816361868 @@ 8 3 -198.302386004992485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2403 % Double Excitation Contribution (+/-): 0.6369 % / 1.1228 % ||T1||/||T2|| : 7.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696136 | | 3 6 | 1 1 | 55 | | 0.696083 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039917 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039921 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.037347 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.037350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0960 % Double Excitation Contribution (+/-): 0.6825 % / 1.2215 % ||T1||/||T2|| : 7.1778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.697830 | | 3 6 | 1 1 | 55 | | 0.697853 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040954 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040953 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.038327 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.038326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2771 % Double Excitation Contribution (+/-): 1.0309 % / 1.6920 % ||T1||/||T2|| : 5.9771 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 | 32 | | 0.694609 | | 7 2 | 1 1 | 17 | | 0.694617 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.049937 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.054675 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.049936 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.054674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033002 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3455642662072762 Iter. 1: Coupled cluster CCSD energy : -199.3288205031311975 Iter. 2: Coupled cluster CCSD energy : -199.3370614058983676 Iter. 3: Coupled cluster CCSD energy : -199.3389670204418849 Iter. 4: Coupled cluster CCSD energy : -199.3390650712795491 Iter. 5: Coupled cluster CCSD energy : -199.3390973036236460 Iter. 6: Coupled cluster CCSD energy : -199.3390854038766520 Iter. 7: Coupled cluster CCSD energy : -199.3390814030792910 Iter. 8: Coupled cluster CCSD energy : -199.3390809088987226 Iter. 9: Coupled cluster CCSD energy : -199.3390803277288228 Iter. 10: Coupled cluster CCSD energy : -199.3390802758522113 Iter. 11: Coupled cluster CCSD energy : -199.3390802065565310 Iter. 12: Coupled cluster CCSD energy : -199.3390802030580176 CCSD energy converged to within 0.10D-07 is -199.339080203058 Final 2-norm of the CC vector function: 2.08205224D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total RSTAR energy: -199.3455642662 Total CCSD energy: -199.3390802031 +--------------------------------------------+ ! 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: 54875 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 0.6343326313 17.2610689482 2 0.6427094863 17.4890147668 3 0.8950696693 24.3560846653 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.704747571721100 @@ 1 2 -198.696370716768229 @@ 1 3 -198.444010533783512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5557 % Double Excitation Contribution : 99.4443 % ||T1||/||T2|| : 0.0748 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 | | 0.020342 | | 3 3 | 1 1 | 70 | | -0.020342 | | 6 6 | 1 1 | 113 | | 0.046288 | | 7 7 | 1 1 | 128 | | -0.046288 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.583605 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.241973 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.583605 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.241973 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.275792 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.275792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.014909 Printed all double excitations greater than 0.199444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3703 % Double Excitation Contribution : 98.6297 % ||T1||/||T2|| : 0.1179 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 | | 0.086625 | | 6 6 | 1 1 | 113 | | -0.046092 | | 7 7 | 1 1 | 128 | | -0.046092 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574805 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.236675 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.574805 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.236675 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286466 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.286466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.023412 Printed all double excitations greater than 0.198625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1560 % Double Excitation Contribution : 3.8440 % ||T1||/||T2|| : 5.0015 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 | | 0.336999 | | 3 3 | 1 1 | 70 | | -0.336999 | | 6 6 | 1 1 | 113 | | -0.604130 | | 7 7 | 1 1 | 128 | | 0.604130 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.048014 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.048014 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.056009 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.056009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039212 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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 0.8323020128 22.6480898504 2 0.8725414329 23.7430601700 3 0.8856880564 24.1007979938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.506778190208394 @@ 1 2 -198.466538770148787 @@ 1 3 -198.453392146625816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9373 % Double Excitation Contribution (+/-): 0.3838 % / 0.6789 % ||T1||/||T2|| : 9.6488 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 | | 0.271345 | | 2 2 | 1 1 | 55 | | -0.405051 | | 3 3 | 1 1 | 70 | | -0.405051 | | 6 6 | 1 1 | 113 | | 0.517094 | | 7 7 | 1 1 | 128 | | 0.517094 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023557 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023557 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.022894 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.022894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8213 % Double Excitation Contribution (+/-): 0.2779 % / 0.9008 % ||T1||/||T2|| : 9.1565 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 | | -0.397268 | | 3 3 | 1 1 | 70 | | 0.397268 | | 6 6 | 1 1 | 113 | | 0.576359 | | 7 7 | 1 1 | 128 | | -0.576359 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.024115 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025557 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.025557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7271 % Double Excitation Contribution (+/-): 0.2630 % / 1.0099 % ||T1||/||T2|| : 8.8068 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 | | 0.883384 | | 5 5 | 1 1 | 85 | | -0.371949 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024647 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.024905 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.2246301659 6.1124977483 2 0.7479563468 20.3529275261 3 0.8405131791 22.8715270503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.114450037199589 @@ 2 2 -198.591123856219980 @@ 2 3 -198.498567023946435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9024 % Double Excitation Contribution : 5.0976 % ||T1||/||T2|| : 4.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.948486 | | 5 6 | 2 1 | 82 | | -0.210661 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147907 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0779 % Double Excitation Contribution : 4.9221 % ||T1||/||T2|| : 4.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.196799 | | 5 6 | 2 1 | 82 | | 0.930208 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.047894 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088014 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6376 % Double Excitation Contribution : 7.3624 % ||T1||/||T2|| : 3.5472 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 | | 0.937404 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.056622 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056829 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.169196 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.072901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.1740605797 4.7364293091 2 0.7294937119 19.8505336740 3 0.8231438212 22.3988827778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.165019623392396 @@ 2 2 -198.609586491129448 @@ 2 3 -198.515936381893567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7134 % Double Excitation Contribution (+/-): 0.2115 % / 1.0751 % ||T1||/||T2|| : 8.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.962717 | | 5 6 | 2 1 | 82 | | -0.231837 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058560 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.027098 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4676 % Double Excitation Contribution (+/-): 0.3948 % / 1.1375 % ||T1||/||T2|| : 8.0161 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 | | 0.324403 | | 5 6 | 1 1 | 81 | | 0.210555 | | 5 6 | 2 1 | 82 | | 0.904832 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038138 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3844 % Double Excitation Contribution (+/-): 0.7359 % / 1.8797 % ||T1||/||T2|| : 6.1018 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 | | 0.911855 | | 1 2 | 2 1 | 32 | | 0.197492 | | 5 6 | 2 1 | 82 | | -0.296444 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056584 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.033414 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.087685 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.037791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.2246301659 6.1124977483 2 0.7479563468 20.3529275261 3 0.8405131791 22.8715270503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.114450037199589 @@ 3 2 -198.591123856219951 @@ 3 3 -198.498567023946464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9024 % Double Excitation Contribution : 5.0976 % ||T1||/||T2|| : 4.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.948486 | | 5 7 | 2 1 | 90 | | -0.210661 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147907 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0779 % Double Excitation Contribution : 4.9221 % ||T1||/||T2|| : 4.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.196799 | | 5 7 | 2 1 | 90 | | 0.930208 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.047894 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088014 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6376 % Double Excitation Contribution : 7.3624 % ||T1||/||T2|| : 3.5472 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 | | 0.937404 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.056622 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056829 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.169196 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.072901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.1740605797 4.7364293091 2 0.7294937119 19.8505336740 3 0.8231438212 22.3988827778 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.165019623392368 @@ 3 2 -198.609586491129448 @@ 3 3 -198.515936381893567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7134 % Double Excitation Contribution (+/-): 0.2115 % / 1.0751 % ||T1||/||T2|| : 8.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.962717 | | 5 7 | 2 1 | 90 | | -0.231837 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058560 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.027098 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4676 % Double Excitation Contribution (+/-): 0.3948 % / 1.1375 % ||T1||/||T2|| : 8.0161 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 | | 0.324403 | | 5 7 | 1 1 | 89 | | 0.210555 | | 5 7 | 2 1 | 90 | | 0.904832 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038138 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3844 % Double Excitation Contribution (+/-): 0.7359 % / 1.8797 % ||T1||/||T2|| : 6.1018 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 | | 0.911855 | | 1 3 | 2 1 | 40 | | 0.197492 | | 5 7 | 2 1 | 90 | | -0.296444 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056584 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.033414 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.087685 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.037791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.6343327451 17.2610720452 2 0.8950699855 24.3560932706 3 0.8952886804 24.3620442601 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.704747457908752 @@ 4 2 -198.444010217546094 @@ 4 3 -198.443791522699314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3030 % Double Excitation Contribution : 99.6970 % ||T1||/||T2|| : 0.0551 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 | | -0.015019 | | 3 2 | 1 1 | 17 | | -0.015019 | | 6 7 | 1 1 | 70 | | -0.034177 | | 7 6 | 1 1 | 55 | | -0.034177 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.861821 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.407261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.011008 Printed all double excitations greater than 0.199697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 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 | | -0.336222 | | 3 2 | 1 1 | 17 | | -0.336221 | | 6 7 | 1 1 | 70 | | 0.602715 | | 7 6 | 1 1 | 55 | | 0.602715 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055877 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.055877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2108 % Double Excitation Contribution : 3.7892 % ||T1||/||T2|| : 5.0390 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 | | -0.335005 | | 3 2 | 1 1 | 17 | | 0.335006 | | 6 7 | 1 1 | 70 | | 0.605097 | | 7 6 | 1 1 | 55 | | -0.605098 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.056270 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.056270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038932 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.6178844566 16.8134913464 2 0.8725414289 23.7430600610 3 0.8948703340 24.3506604758 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.721195746440486 @@ 4 2 -198.466538774154287 @@ 4 3 -198.444209869088098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0981 % Double Excitation Contribution (+/-): 0.1716 % / 98.7303 % ||T1||/||T2|| : 0.1054 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 | | -0.024101 | | 3 2 | 1 1 | 17 | | 0.024101 | | 6 7 | 1 1 | 70 | | -0.066491 | | 7 6 | 1 1 | 55 | | 0.066491 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.877756 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.358398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.020958 Printed all double excitations greater than 0.198899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.2782 % / 0.9005 % ||T1||/||T2|| : 9.1566 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 | | -0.397259 | | 3 2 | 1 1 | 17 | | -0.397259 | | 6 7 | 1 1 | 70 | | 0.576365 | | 7 6 | 1 1 | 55 | | 0.576365 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025551 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6456 % Double Excitation Contribution (+/-): 0.2872 % / 1.0673 % ||T1||/||T2|| : 8.5342 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 | | -0.350453 | | 3 2 | 1 1 | 17 | | 0.350453 | | 6 7 | 1 1 | 70 | | 0.606355 | | 7 6 | 1 1 | 55 | | -0.606355 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027908 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023276 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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 0.5985383904 16.2870581054 2 0.7722903508 21.0150894572 3 0.8474097569 23.0591924788 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.740541812663110 @@ 5 2 -198.566789852260939 @@ 5 3 -198.491670446138301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6112 % Double Excitation Contribution : 4.3888 % ||T1||/||T2|| : 4.6675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.285144 | | 3 7 | 1 1 | 129 | | -0.285144 | | 5 1 | 1 2 | 29 | | 0.865823 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.045750 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100474 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043179 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4751 % Double Excitation Contribution : 4.5249 % ||T1||/||T2|| : 4.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.686570 | | 3 7 | 1 1 | 129 | | 0.686570 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.075721 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.075721 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060751 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6684 % Double Excitation Contribution : 5.3316 % ||T1||/||T2|| : 4.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.596892 | | 3 7 | 1 1 | 129 | | 0.596892 | | 5 1 | 1 2 | 29 | | 0.355393 | | 5 1 | 2 2 | 30 | | 0.273155 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.080023 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080023 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057629 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053016 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194595 Printed all double excitations greater than 0.046180 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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 0.3473234398 9.4511515656 2 0.6968536153 18.9623514630 3 0.7362708350 20.0349485749 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.991756763253846 @@ 5 2 -198.642226587797040 @@ 5 3 -198.602809368016267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.1258 % / 0.4722 % ||T1||/||T2|| : 12.8923 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 | | 0.958327 | | 5 1 | 2 2 | 30 | | -0.258539 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003322 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007654 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009676 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007778 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008310 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005391 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003121 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007451 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003463 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003114 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006182 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012267 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.004705 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004104 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004104 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003814 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005053 | | 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.003120 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005663 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003527 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005663 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003527 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010485 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008874 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003333 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003333 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010058 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003642 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004187 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004827 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003858 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007451 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012415 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006240 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003611 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005245 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007911 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005274 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003974 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004795 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006137 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003743 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003584 | | 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003173 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003974 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004795 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006137 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003743 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003584 | | 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003173 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004214 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003379 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004131 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004102 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004616 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003134 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004214 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003379 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004131 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006076 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003259 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004126 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003486 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003692 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003259 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004126 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003486 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003692 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003790 | | 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003249 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006010 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003734 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003661 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005166 | | 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003220 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003409 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004047 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003808 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006915 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010398 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003734 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003661 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005166 | | 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003220 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003409 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004047 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006915 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010398 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003808 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007033 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004069 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.003966 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003424 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008523 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003382 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004216 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003194 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005080 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004088 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004669 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006501 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003717 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007033 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004069 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.003966 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003424 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008523 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003382 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004216 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003194 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005080 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004088 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004669 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006501 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5494 % Double Excitation Contribution (+/-): 0.2523 % / 74.1984 % ||T1||/||T2|| : 0.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.350474 | | 3 7 | 1 1 | 129 | | 0.350473 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.582247 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.582246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.101093 Printed all double excitations greater than 0.172570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0349 % Double Excitation Contribution (+/-): 0.4485 % / 2.5165 % ||T1||/||T2|| : 5.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.676550 | | 3 7 | 1 1 | 129 | | 0.676550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.037379 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.037379 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.089354 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034439 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3794157761 10.3244284595 2 0.6672125110 18.1557759864 3 0.8508011807 23.1514778144 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.959664426929891 @@ 6 2 -198.671867692061312 @@ 6 3 -198.488279022355101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4336 % Double Excitation Contribution : 9.5664 % ||T1||/||T2|| : 3.0746 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 | 31 | | 0.926146 | | 5 2 | 2 1 | 32 | | -0.205902 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.233699 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.062690 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.080921 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.062025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2651 % Double Excitation Contribution : 4.7349 % ||T1||/||T2|| : 4.4855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961487 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051618 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.103412 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046220 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051818 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7723 % Double Excitation Contribution : 6.2277 % ||T1||/||T2|| : 3.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.919153 | | 5 2 | 2 1 | 32 | | -0.276196 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.130848 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054918 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.083094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193672 Printed all double excitations greater than 0.049911 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3477351035 9.4623535043 2 0.6522803196 17.7494503881 3 0.8390198399 22.8308912245 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.991345099571305 @@ 6 2 -198.686799883499447 @@ 6 3 -198.500060363112425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1335 % Double Excitation Contribution (+/-): 0.1908 % / 1.6757 % ||T1||/||T2|| : 7.2509 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 | 31 | | 0.961000 | | 5 2 | 2 1 | 32 | | -0.225560 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.089358 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036901 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4615 % Double Excitation Contribution (+/-): 0.4419 % / 1.0966 % ||T1||/||T2|| : 7.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.973548 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.025499 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.052197 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041595 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.025344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution (+/-): 0.4841 % / 4.3846 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.914683 | | 5 2 | 2 1 | 32 | | -0.315890 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.164285 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.045721 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.045911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3794157761 10.3244284595 2 0.6672125110 18.1557759864 3 0.8508011807 23.1514778144 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.959664426929891 @@ 7 2 -198.671867692061284 @@ 7 3 -198.488279022355101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4336 % Double Excitation Contribution : 9.5664 % ||T1||/||T2|| : 3.0746 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 | 39 | | 0.926146 | | 5 3 | 2 1 | 40 | | -0.205902 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.233699 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.062690 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.080921 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.062025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2651 % Double Excitation Contribution : 4.7349 % ||T1||/||T2|| : 4.4855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961487 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051618 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.103412 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046220 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051818 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7723 % Double Excitation Contribution : 6.2277 % ||T1||/||T2|| : 3.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.919153 | | 5 3 | 2 1 | 40 | | -0.276196 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.130848 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054918 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.083094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193672 Printed all double excitations greater than 0.049911 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3477351035 9.4623535043 2 0.6522803196 17.7494503881 3 0.8390198399 22.8308912245 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.991345099571305 @@ 7 2 -198.686799883499447 @@ 7 3 -198.500060363112425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1335 % Double Excitation Contribution (+/-): 0.1908 % / 1.6757 % ||T1||/||T2|| : 7.2509 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 | 39 | | 0.961000 | | 5 3 | 2 1 | 40 | | -0.225560 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.089358 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036901 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4615 % Double Excitation Contribution (+/-): 0.4419 % / 1.0966 % ||T1||/||T2|| : 7.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.973548 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.025499 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.052197 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041595 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.025344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution (+/-): 0.4841 % / 4.3846 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.914683 | | 5 3 | 2 1 | 40 | | -0.315890 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.164285 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.045721 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.045911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.6925369272 18.8448884048 2 0.7722895854 21.0150686301 3 0.7759501537 21.1146777604 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.646543275886643 @@ 8 2 -198.566790617641175 @@ 8 3 -198.563130049349155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0193 % Double Excitation Contribution : 97.9807 % ||T1||/||T2|| : 0.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.098888 | | 3 6 | 1 1 | 55 | | -0.098888 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.670071 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.670071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.028420 Printed all double excitations greater than 0.197970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4750 % Double Excitation Contribution : 4.5250 % ||T1||/||T2|| : 4.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.686570 | | 3 6 | 1 1 | 55 | | 0.686570 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075723 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.075723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4075 % Double Excitation Contribution : 5.5925 % ||T1||/||T2|| : 4.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.682160 | | 3 6 | 1 1 | 55 | | 0.682160 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075352 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.075352 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.081883 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.081883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047297 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.6953493311 18.9214178097 2 0.7596316266 20.6706280499 3 0.7741371778 21.0653441770 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.643730871922941 @@ 8 2 -198.579448576440683 @@ 8 3 -198.564943025232594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4807 % Double Excitation Contribution (+/-): 0.2036 % / 88.3157 % ||T1||/||T2|| : 0.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.237512 | | 3 6 | 1 1 | 55 | | -0.237512 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.636130 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.636130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.067766 Printed all double excitations greater than 0.188169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9759 % Double Excitation Contribution (+/-): 0.4047 % / 1.6194 % ||T1||/||T2|| : 6.9573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691570 | | 3 6 | 1 1 | 55 | | 0.691570 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038067 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.038067 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.029679 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.053524 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.029679 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.053524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4317 % Double Excitation Contribution (+/-): 0.4367 % / 1.1316 % ||T1||/||T2|| : 7.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.696698 | | 3 6 | 1 1 | 55 | | 0.696698 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038548 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.038548 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030076 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025047 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3390802030580176 Iter. 1: Coupled cluster CC3 energy : -199.3588998351997361 Iter. 2: Coupled cluster CC3 energy : -199.3577855013604392 Iter. 3: Coupled cluster CC3 energy : -199.3586094410052283 Iter. 4: Coupled cluster CC3 energy : -199.3586834404637500 Iter. 5: Coupled cluster CC3 energy : -199.3586668817823409 Iter. 6: Coupled cluster CC3 energy : -199.3586637780453827 Iter. 7: Coupled cluster CC3 energy : -199.3586662920515948 Iter. 8: Coupled cluster CC3 energy : -199.3586645661991952 Iter. 9: Coupled cluster CC3 energy : -199.3586648622487871 Iter. 10: Coupled cluster CC3 energy : -199.3586647429773393 Iter. 11: Coupled cluster CC3 energy : -199.3586648027465742 Iter. 12: Coupled cluster CC3 energy : -199.3586648050357155 CC3 energy converged to within 0.10D-07 is -199.358664805036 Final 2-norm of the CC vector function: 1.98230354D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total RSTAR energy: -199.3390802031 Total CC3 energy: -199.3586648050 +--------------------------------------------+ ! 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: 54875 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= 0.895070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4609495653 12.5430757233 2 0.4773230619 12.9886212301 3 0.8944107028 24.3381532751 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.897715239715666 @@ 1 2 -198.881341743119947 @@ 1 3 -198.464254102247764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1973 % Double Excitation Contribution : 99.8027 % ||T1||/||T2|| : 0.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.011168 | | 3 3 | 1 1 | 70 | | -0.011168 | | 6 6 | 1 1 | 113 | | 0.026237 | | 6 6 | 2 1 | 114 | | 0.009764 | | 7 7 | 1 1 | 128 | | -0.026237 | | 7 7 | 2 1 | 129 | | -0.009764 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008883 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6261 % Double Excitation Contribution : 99.3739 % ||T1||/||T2|| : 0.0794 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 | | 0.062467 | | 6 6 | 1 1 | 113 | | -0.026494 | | 7 7 | 1 1 | 128 | | -0.026494 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.015825 Printed all double excitations greater than 0.199373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8327 % Double Excitation Contribution : 6.1673 % ||T1||/||T2|| : 3.9006 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 | | 0.349390 | | 3 3 | 1 1 | 70 | | -0.349390 | | 6 6 | 1 1 | 113 | | -0.587156 | | 7 7 | 1 1 | 128 | | 0.587156 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068313 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049668 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= 0.894411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460971 12.543648 2 0.477342 12.989143 3 0.894410 24.338132 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.464254882583759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1973 % Double Excitation Contribution : 99.8027 % ||T1||/||T2|| : 0.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.011168 | | 3 3 | 1 1 | 70 | | -0.011168 | | 6 6 | 1 1 | 113 | | 0.026237 | | 6 6 | 2 1 | 114 | | 0.009764 | | 7 7 | 1 1 | 128 | | -0.026237 | | 7 7 | 2 1 | 129 | | -0.009764 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008883 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6261 % Double Excitation Contribution : 99.3739 % ||T1||/||T2|| : 0.0794 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 | | 0.062467 | | 6 6 | 1 1 | 113 | | -0.026494 | | 7 7 | 1 1 | 128 | | -0.026494 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.015825 Printed all double excitations greater than 0.199373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8327 % Double Excitation Contribution : 6.1673 % ||T1||/||T2|| : 3.9006 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 | | 0.349390 | | 3 3 | 1 1 | 70 | | -0.349390 | | 6 6 | 1 1 | 113 | | -0.587157 | | 7 7 | 1 1 | 128 | | 0.587157 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068312 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049668 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= 0.477342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473676 12.889367 2 0.488982 13.305881 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= 0.488982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473352 12.880568 2 0.488685 13.297791 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= 0.488685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473360 12.880782 2 0.488692 13.297989 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.869972697658682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2134 % Double Excitation Contribution : 99.7866 % ||T1||/||T2|| : 0.0462 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 | | 0.011764 | | 3 3 | 1 1 | 70 | | -0.011764 | | 6 6 | 1 1 | 113 | | 0.027435 | | 6 6 | 2 1 | 114 | | 0.009846 | | 7 7 | 1 1 | 128 | | -0.027435 | | 7 7 | 2 1 | 129 | | -0.009846 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600631 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249745 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600631 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249745 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236317 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009238 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6474 % Double Excitation Contribution : 99.3526 % ||T1||/||T2|| : 0.0807 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 | | 0.062875 | | 6 6 | 1 1 | 113 | | -0.027620 | | 7 7 | 1 1 | 128 | | -0.027620 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586515 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.243891 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.586515 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.243891 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.262722 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.262722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.016092 Printed all double excitations greater than 0.199352 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473785 12.892335 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473773 12.892032 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.884891347009841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2140 % Double Excitation Contribution : 99.7860 % ||T1||/||T2|| : 0.0463 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 | | 0.011780 | | 3 3 | 1 1 | 70 | | -0.011780 | | 6 6 | 1 1 | 113 | | 0.027483 | | 6 6 | 2 1 | 114 | | 0.009850 | | 7 7 | 1 1 | 128 | | -0.027483 | | 7 7 | 2 1 | 129 | | -0.009850 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600503 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249808 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600503 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249808 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236534 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.009252 Printed all double excitations greater than 0.199786 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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= 0.885688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8337000376 22.6861320385 2 0.8733725213 23.7656752368 3 0.8824193426 24.0118517658 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.524964767454492 @@ 1 2 -198.485292283689830 @@ 1 3 -198.476245462435259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5549 % Double Excitation Contribution (+/-): 0.5055 % / 0.9396 % ||T1||/||T2|| : 8.2582 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 | | 0.282764 | | 2 2 | 1 1 | 55 | | -0.408044 | | 3 3 | 1 1 | 70 | | -0.408044 | | 6 6 | 1 1 | 113 | | 0.508531 | | 7 7 | 1 1 | 128 | | 0.508531 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4166 % Double Excitation Contribution (+/-): 0.3528 % / 1.2306 % ||T1||/||T2|| : 7.8838 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 | | -0.404930 | | 3 3 | 1 1 | 70 | | 0.404930 | | 6 6 | 1 1 | 113 | | 0.569140 | | 7 7 | 1 1 | 128 | | -0.569140 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2463 % Double Excitation Contribution (+/-): 0.3359 % / 1.4178 % ||T1||/||T2|| : 7.4848 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 | | 0.873031 | | 5 5 | 1 1 | 85 | | -0.388899 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029389 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026485 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= 0.882419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833692 22.685910 2 0.873363 23.765418 3 0.882417 24.011797 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.476247485937250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5549 % Double Excitation Contribution (+/-): 0.5055 % / 0.9396 % ||T1||/||T2|| : 8.2582 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 | | 0.282748 | | 2 2 | 1 1 | 55 | | -0.408046 | | 3 3 | 1 1 | 70 | | -0.408046 | | 6 6 | 1 1 | 113 | | 0.508533 | | 7 7 | 1 1 | 128 | | 0.508533 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4166 % Double Excitation Contribution (+/-): 0.3528 % / 1.2306 % ||T1||/||T2|| : 7.8838 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 | | -0.404930 | | 3 3 | 1 1 | 70 | | 0.404930 | | 6 6 | 1 1 | 113 | | 0.569140 | | 7 7 | 1 1 | 128 | | -0.569140 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2463 % Double Excitation Contribution (+/-): 0.3359 % / 1.4178 % ||T1||/||T2|| : 7.4849 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 | | 0.873036 | | 5 5 | 1 1 | 85 | | -0.388896 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029388 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026485 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= 0.873363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833669 22.685298 2 0.873361 23.765371 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.485303482098061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5549 % Double Excitation Contribution (+/-): 0.5055 % / 0.9396 % ||T1||/||T2|| : 8.2582 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 | | 0.282748 | | 2 2 | 1 1 | 55 | | -0.408046 | | 3 3 | 1 1 | 70 | | -0.408046 | | 6 6 | 1 1 | 113 | | 0.508533 | | 7 7 | 1 1 | 128 | | 0.508533 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4178 % Double Excitation Contribution (+/-): 0.3526 % / 1.2296 % ||T1||/||T2|| : 7.8868 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 | | -0.404926 | | 3 3 | 1 1 | 70 | | 0.404926 | | 6 6 | 1 1 | 113 | | 0.569149 | | 7 7 | 1 1 | 128 | | -0.569149 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028960 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029692 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025157 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833659 22.685022 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.525005550155441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.5035 % / 0.9350 % ||T1||/||T2|| : 8.2777 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 | | 0.282512 | | 2 2 | 1 1 | 55 | | -0.408061 | | 3 3 | 1 1 | 70 | | -0.408061 | | 6 6 | 1 1 | 113 | | 0.508647 | | 7 7 | 1 1 | 128 | | 0.508647 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026993 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026993 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030004 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.840513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214605964 6.0262493765 2 0.7457702500 20.2934408057 3 0.8339409915 22.6926887285 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.137204208616510 @@ 2 2 -198.612894555015657 @@ 2 3 -198.524723813522854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2841 % Double Excitation Contribution : 6.7159 % ||T1||/||T2|| : 3.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.939909 | | 5 6 | 2 1 | 82 | | -0.211015 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180796 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9620 % Double Excitation Contribution : 7.0380 % ||T1||/||T2|| : 3.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.199729 | | 5 6 | 2 1 | 82 | | 0.921093 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066725 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106716 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2344 % Double Excitation Contribution : 11.7656 % ||T1||/||T2|| : 2.7385 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 | | 0.922166 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083643 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231703 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187866 Printed all double excitations greater than 0.068602 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= 0.833941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221471 6.026545 2 0.745771 20.293458 3 0.833944 22.692775 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.524720652424008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2842 % Double Excitation Contribution : 6.7158 % ||T1||/||T2|| : 3.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.939913 | | 5 6 | 2 1 | 82 | | -0.211005 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180794 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9665 % Double Excitation Contribution : 7.0335 % ||T1||/||T2|| : 3.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.199712 | | 5 6 | 2 1 | 82 | | 0.921118 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066697 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106679 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2425 % Double Excitation Contribution : 11.7575 % ||T1||/||T2|| : 2.7396 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 | | 0.922201 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083624 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231617 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187875 Printed all double excitations greater than 0.068578 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= 0.745771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221641 6.031166 2 0.745753 20.292983 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.612911384806551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3178 % Double Excitation Contribution : 6.6822 % ||T1||/||T2|| : 3.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.940115 | | 5 6 | 2 1 | 82 | | -0.210899 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180166 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0355 % Double Excitation Contribution : 6.9645 % ||T1||/||T2|| : 3.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.199508 | | 5 6 | 2 1 | 82 | | 0.921549 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066053 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106265 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052781 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222563 6.056234 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222561 6.056200 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.136103527658776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4782 % Double Excitation Contribution : 6.5218 % ||T1||/||T2|| : 3.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.941086 | | 5 6 | 2 1 | 82 | | -0.210365 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.177141 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.067863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051076 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.823144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726050909 4.6968234438 2 0.7278543162 19.8059234457 3 0.8171372164 22.2354347469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.186059714182790 @@ 2 2 -198.630810488884549 @@ 2 3 -198.541527588666725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3582 % Double Excitation Contribution (+/-): 0.2444 % / 1.3973 % ||T1||/||T2|| : 7.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.960398 | | 5 6 | 2 1 | 82 | | -0.233932 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7725 % Double Excitation Contribution (+/-): 0.5695 % / 1.6580 % ||T1||/||T2|| : 6.6252 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 | | 0.316770 | | 5 6 | 1 1 | 81 | | 0.217446 | | 5 6 | 2 1 | 82 | | 0.901986 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034151 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046134 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7040 % Double Excitation Contribution (+/-): 1.1423 % / 3.1537 % ||T1||/||T2|| : 4.7199 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 | | 0.913868 | | 5 6 | 2 1 | 82 | | -0.269953 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074425 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122362 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041454 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= 0.817137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172605 4.696816 2 0.727834 19.805371 3 0.817135 22.235381 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.541529559760448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution (+/-): 0.2444 % / 1.3973 % ||T1||/||T2|| : 7.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.960401 | | 5 6 | 2 1 | 82 | | -0.233920 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7728 % Double Excitation Contribution (+/-): 0.5694 % / 1.6579 % ||T1||/||T2|| : 6.6256 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 | | 0.316787 | | 5 6 | 1 1 | 81 | | 0.217418 | | 5 6 | 2 1 | 82 | | 0.901988 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034152 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046128 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7070 % Double Excitation Contribution (+/-): 1.1415 % / 3.1515 % ||T1||/||T2|| : 4.7216 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 | | 0.913871 | | 5 6 | 2 1 | 82 | | -0.270006 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074394 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122315 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 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= 0.727834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172759 4.700999 2 0.727832 19.805325 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.630832468144604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3661 % Double Excitation Contribution (+/-): 0.2436 % / 1.3903 % ||T1||/||T2|| : 7.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.960477 | | 5 6 | 2 1 | 82 | | -0.233776 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071492 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031441 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7961 % Double Excitation Contribution (+/-): 0.5633 % / 1.6406 % ||T1||/||T2|| : 6.6614 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 | | 0.316646 | | 5 6 | 1 1 | 81 | | 0.217098 | | 5 6 | 2 1 | 82 | | 0.902253 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.033812 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.045891 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029691 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173601 4.723931 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173601 4.723929 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.185063594703621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4058 % Double Excitation Contribution (+/-): 0.2401 % / 1.3541 % ||T1||/||T2|| : 7.8568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.960864 | | 5 6 | 2 1 | 82 | | -0.233042 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.070138 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031072 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.031679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.840513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214605964 6.0262493765 2 0.7457702500 20.2934408057 3 0.8339409915 22.6926887285 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.137204208616481 @@ 3 2 -198.612894555015629 @@ 3 3 -198.524723813522826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2841 % Double Excitation Contribution : 6.7159 % ||T1||/||T2|| : 3.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.939909 | | 5 7 | 2 1 | 90 | | -0.211015 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180796 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9620 % Double Excitation Contribution : 7.0380 % ||T1||/||T2|| : 3.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.199729 | | 5 7 | 2 1 | 90 | | 0.921093 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066725 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106716 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2344 % Double Excitation Contribution : 11.7656 % ||T1||/||T2|| : 2.7385 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 | | 0.922166 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083643 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231703 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187866 Printed all double excitations greater than 0.068602 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= 0.833941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221471 6.026545 2 0.745771 20.293458 3 0.833944 22.692775 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.524720652424008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2842 % Double Excitation Contribution : 6.7158 % ||T1||/||T2|| : 3.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.939913 | | 5 7 | 2 1 | 90 | | -0.211005 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180794 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9665 % Double Excitation Contribution : 7.0335 % ||T1||/||T2|| : 3.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.199712 | | 5 7 | 2 1 | 90 | | 0.921118 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066697 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106679 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2425 % Double Excitation Contribution : 11.7575 % ||T1||/||T2|| : 2.7396 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 | | 0.922201 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083624 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231617 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187875 Printed all double excitations greater than 0.068578 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= 0.745771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221641 6.031166 2 0.745753 20.292983 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.612911384806523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3178 % Double Excitation Contribution : 6.6822 % ||T1||/||T2|| : 3.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.940115 | | 5 7 | 2 1 | 90 | | -0.210899 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180166 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0355 % Double Excitation Contribution : 6.9645 % ||T1||/||T2|| : 3.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.199508 | | 5 7 | 2 1 | 90 | | 0.921549 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066053 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106265 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052781 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222563 6.056234 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222561 6.056200 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.136103527658747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4782 % Double Excitation Contribution : 6.5218 % ||T1||/||T2|| : 3.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.941086 | | 5 7 | 2 1 | 90 | | -0.210365 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.177141 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.067863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051076 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.823144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726050909 4.6968234438 2 0.7278543162 19.8059234457 3 0.8171372164 22.2354347469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.186059714182761 @@ 3 2 -198.630810488884521 @@ 3 3 -198.541527588666725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3582 % Double Excitation Contribution (+/-): 0.2444 % / 1.3973 % ||T1||/||T2|| : 7.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.960398 | | 5 7 | 2 1 | 90 | | -0.233932 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7725 % Double Excitation Contribution (+/-): 0.5695 % / 1.6580 % ||T1||/||T2|| : 6.6252 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 | | 0.316770 | | 5 7 | 1 1 | 89 | | 0.217446 | | 5 7 | 2 1 | 90 | | 0.901986 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034151 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046134 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7040 % Double Excitation Contribution (+/-): 1.1423 % / 3.1537 % ||T1||/||T2|| : 4.7199 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 | | 0.913868 | | 5 7 | 2 1 | 90 | | -0.269953 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074425 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122362 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041454 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= 0.817137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172605 4.696816 2 0.727834 19.805371 3 0.817135 22.235381 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.541529559760420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution (+/-): 0.2444 % / 1.3973 % ||T1||/||T2|| : 7.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.960401 | | 5 7 | 2 1 | 90 | | -0.233920 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7728 % Double Excitation Contribution (+/-): 0.5694 % / 1.6579 % ||T1||/||T2|| : 6.6256 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 | | 0.316787 | | 5 7 | 1 1 | 89 | | 0.217418 | | 5 7 | 2 1 | 90 | | 0.901988 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034152 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046128 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7070 % Double Excitation Contribution (+/-): 1.1415 % / 3.1515 % ||T1||/||T2|| : 4.7216 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 | | 0.913871 | | 5 7 | 2 1 | 90 | | -0.270006 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074394 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122315 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 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= 0.727834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172759 4.700999 2 0.727832 19.805325 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.630832468144575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3661 % Double Excitation Contribution (+/-): 0.2436 % / 1.3903 % ||T1||/||T2|| : 7.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.960477 | | 5 7 | 2 1 | 90 | | -0.233776 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071492 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031441 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7961 % Double Excitation Contribution (+/-): 0.5633 % / 1.6406 % ||T1||/||T2|| : 6.6614 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 | | 0.316646 | | 5 7 | 1 1 | 89 | | 0.217098 | | 5 7 | 2 1 | 90 | | 0.902253 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.033812 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.045891 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029691 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173601 4.723931 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173601 4.723929 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.185063594703593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4058 % Double Excitation Contribution (+/-): 0.2401 % / 1.3541 % ||T1||/||T2|| : 7.8568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.960864 | | 5 7 | 2 1 | 90 | | -0.233042 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.070138 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031072 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.031679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025252 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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= 0.895289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4609423523 12.5428794471 2 0.8944106001 24.3381504805 3 0.8961136232 24.3844920978 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.897722452733746 @@ 4 2 -198.464254204947849 @@ 4 3 -198.462551181793884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1073 % Double Excitation Contribution : 99.8927 % ||T1||/||T2|| : 0.0328 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 | | -0.008234 | | 3 2 | 1 1 | 17 | | -0.008234 | | 6 7 | 1 1 | 70 | | -0.019353 | | 6 7 | 2 1 | 71 | | -0.007203 | | 7 6 | 1 1 | 55 | | -0.019353 | | 7 6 | 2 1 | 56 | | -0.007203 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.006552 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4808 % Double Excitation Contribution : 7.5192 % ||T1||/||T2|| : 3.5070 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 | | -0.346922 | | 3 2 | 1 1 | 17 | | -0.346922 | | 6 7 | 1 1 | 70 | | 0.582877 | | 7 6 | 1 1 | 55 | | 0.582877 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135665 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9624 % Double Excitation Contribution : 5.0376 % ||T1||/||T2|| : 4.3417 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 | | -0.337892 | | 3 2 | 1 1 | 17 | | 0.337892 | | 6 7 | 1 1 | 70 | | 0.598254 | | 7 6 | 1 1 | 55 | | -0.598254 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 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= 0.896114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460914 12.542120 2 0.894411 24.338157 3 0.896115 24.384527 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.462549900630080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1073 % Double Excitation Contribution : 99.8927 % ||T1||/||T2|| : 0.0328 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 | | -0.008233 | | 3 2 | 1 1 | 17 | | -0.008233 | | 6 7 | 1 1 | 70 | | -0.019354 | | 6 7 | 2 1 | 71 | | -0.007203 | | 7 6 | 1 1 | 55 | | -0.019354 | | 7 6 | 2 1 | 56 | | -0.007203 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.006552 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4808 % Double Excitation Contribution : 7.5192 % ||T1||/||T2|| : 3.5070 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 | | -0.346922 | | 3 2 | 1 1 | 17 | | -0.346922 | | 6 7 | 1 1 | 70 | | 0.582877 | | 7 6 | 1 1 | 55 | | 0.582877 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135666 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9624 % Double Excitation Contribution : 5.0376 % ||T1||/||T2|| : 4.3417 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 | | -0.337892 | | 3 2 | 1 1 | 17 | | 0.337892 | | 6 7 | 1 1 | 70 | | 0.598254 | | 7 6 | 1 1 | 55 | | -0.598254 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 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= 0.894411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460972 12.543687 2 0.894410 24.338144 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.464254459726448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1073 % Double Excitation Contribution : 99.8927 % ||T1||/||T2|| : 0.0328 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 | | -0.008235 | | 3 2 | 1 1 | 17 | | -0.008235 | | 6 7 | 1 1 | 70 | | -0.019352 | | 6 7 | 2 1 | 71 | | -0.007202 | | 7 6 | 1 1 | 55 | | -0.019352 | | 7 6 | 2 1 | 56 | | -0.007202 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.006552 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4808 % Double Excitation Contribution : 7.5192 % ||T1||/||T2|| : 3.5070 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 | | -0.346922 | | 3 2 | 1 1 | 17 | | -0.346922 | | 6 7 | 1 1 | 70 | | 0.582877 | | 7 6 | 1 1 | 55 | | 0.582877 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135664 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054842 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474124 12.901577 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473763 12.891752 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473773 12.892023 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.884891652131159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1167 % Double Excitation Contribution : 99.8833 % ||T1||/||T2|| : 0.0342 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 | | -0.008704 | | 3 2 | 1 1 | 17 | | -0.008704 | | 6 7 | 1 1 | 70 | | -0.020290 | | 6 7 | 2 1 | 71 | | -0.007273 | | 7 6 | 1 1 | 55 | | -0.020290 | | 7 6 | 2 1 | 56 | | -0.007273 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.886785 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.349299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.006831 Printed all double excitations greater than 0.199883 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 0.894870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4363305693 11.8731587630 2 0.8733810233 23.7659065863 3 0.8754926067 23.8233656950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.922334235764197 @@ 4 2 -198.485283781750212 @@ 4 3 -198.483172198293659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3813 % Double Excitation Contribution (+/-): 0.1556 % / 99.4631 % ||T1||/||T2|| : 0.0619 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 | | -0.013242 | | 3 2 | 1 1 | 17 | | 0.013242 | | 6 7 | 1 1 | 70 | | -0.036853 | | 6 7 | 2 1 | 71 | | -0.014545 | | 7 6 | 1 1 | 55 | | 0.036853 | | 7 6 | 2 1 | 56 | | 0.014545 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914876 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.265399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.012350 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4154 % Double Excitation Contribution (+/-): 0.3530 % / 1.2316 % ||T1||/||T2|| : 7.8807 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 | | -0.404955 | | 3 2 | 1 1 | 17 | | -0.404955 | | 6 7 | 1 1 | 70 | | 0.569117 | | 7 6 | 1 1 | 55 | | 0.569117 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029714 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7774 % Double Excitation Contribution (+/-): 0.2332 % / 56.9894 % ||T1||/||T2|| : 0.8646 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 | | -0.342413 | | 3 2 | 1 1 | 17 | | 0.342413 | | 6 7 | 1 1 | 70 | | 0.307268 | | 7 6 | 1 1 | 55 | | -0.307268 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.198428 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.686773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.130809 Printed all double excitations greater than 0.151291 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= 0.875493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437064 11.893110 2 0.873363 23.765419 3 0.876453 23.849496 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= 0.876453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437028 11.892135 2 0.873366 23.765494 3 0.876425 23.848750 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.482239355310924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3832 % Double Excitation Contribution (+/-): 0.1555 % / 99.4613 % ||T1||/||T2|| : 0.0620 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 | | -0.013270 | | 3 2 | 1 1 | 17 | | 0.013270 | | 6 7 | 1 1 | 70 | | -0.036967 | | 6 7 | 2 1 | 71 | | -0.014555 | | 7 6 | 1 1 | 55 | | 0.036967 | | 7 6 | 2 1 | 56 | | 0.014555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.012380 Printed all double excitations greater than 0.199616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.3526 % / 1.2301 % ||T1||/||T2|| : 7.8855 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 | | -0.404948 | | 3 2 | 1 1 | 17 | | -0.404948 | | 6 7 | 1 1 | 70 | | 0.569131 | | 7 6 | 1 1 | 55 | | 0.569131 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2260 % Double Excitation Contribution (+/-): 0.2374 % / 54.5366 % ||T1||/||T2|| : 0.9087 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 | | -0.348349 | | 3 2 | 1 1 | 17 | | 0.348349 | | 6 7 | 1 1 | 70 | | 0.320138 | | 7 6 | 1 1 | 55 | | -0.320138 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.193782 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.671357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.134501 Printed all double excitations greater than 0.148019 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= 0.873366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437144 11.895282 2 0.873357 23.765253 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.485307817866271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3832 % Double Excitation Contribution (+/-): 0.1555 % / 99.4613 % ||T1||/||T2|| : 0.0620 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 | | -0.013270 | | 3 2 | 1 1 | 17 | | 0.013270 | | 6 7 | 1 1 | 70 | | -0.036967 | | 6 7 | 2 1 | 71 | | -0.014555 | | 7 6 | 1 1 | 55 | | 0.036967 | | 7 6 | 2 1 | 56 | | 0.014555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.012380 Printed all double excitations greater than 0.199616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.3526 % / 1.2301 % ||T1||/||T2|| : 7.8855 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 | | -0.404948 | | 3 2 | 1 1 | 17 | | -0.404948 | | 6 7 | 1 1 | 70 | | 0.569131 | | 7 6 | 1 1 | 55 | | 0.569131 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451744 12.292571 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451305 12.280624 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451318 12.280982 Converged root to diff. -0.000013 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.907346996281490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4195 % Double Excitation Contribution (+/-): 0.1540 % / 99.4265 % ||T1||/||T2|| : 0.0649 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 | | -0.014041 | | 3 2 | 1 1 | 17 | | 0.014041 | | 6 7 | 1 1 | 70 | | -0.038980 | | 6 7 | 2 1 | 71 | | -0.014733 | | 7 6 | 1 1 | 55 | | 0.038980 | | 7 6 | 2 1 | 56 | | 0.014733 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.908692 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.281082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.012954 Printed all double excitations greater than 0.199580 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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= 0.847410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5907750066 16.0758056856 2 0.7720685495 21.0090539368 3 0.8423457279 22.9213932401 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.767889798460487 @@ 5 2 -198.586596255539973 @@ 5 3 -198.516319077115668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5141 % Double Excitation Contribution : 5.4859 % ||T1||/||T2|| : 4.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.251626 | | 3 7 | 1 1 | 129 | | -0.251626 | | 5 1 | 1 2 | 29 | | 0.882186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051642 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112475 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061536 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2030 % Double Excitation Contribution : 6.7970 % ||T1||/||T2|| : 3.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.678218 | | 3 7 | 1 1 | 129 | | 0.678218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091277 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091277 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073406 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073406 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055660 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193083 Printed all double excitations greater than 0.052142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2106 % Double Excitation Contribution : 9.7894 % ||T1||/||T2|| : 3.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.584715 | | 3 7 | 1 1 | 129 | | 0.584715 | | 5 1 | 1 2 | 29 | | 0.345418 | | 5 1 | 2 2 | 30 | | 0.253049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094950 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094950 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076850 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065915 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065915 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083916 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189958 Printed all double excitations greater than 0.062576 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= 0.842346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590800 16.076481 2 0.772068 21.009035 3 0.842349 22.921483 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.516315767885231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5154 % Double Excitation Contribution : 5.4846 % ||T1||/||T2|| : 4.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.251695 | | 3 7 | 1 1 | 129 | | -0.251695 | | 5 1 | 1 2 | 29 | | 0.882151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051637 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112464 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061505 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2062 % Double Excitation Contribution : 6.7938 % ||T1||/||T2|| : 3.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.678231 | | 3 7 | 1 1 | 129 | | 0.678231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091255 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091255 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073379 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073379 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055637 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2305 % Double Excitation Contribution : 9.7695 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.584797 | | 3 7 | 1 1 | 129 | | 0.584797 | | 5 1 | 1 2 | 29 | | 0.345421 | | 5 1 | 2 2 | 30 | | 0.253103 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094922 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094922 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076794 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065897 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065897 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083575 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189979 Printed all double excitations greater than 0.062512 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= 0.772068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591141 16.085770 2 0.772032 21.008067 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.586632529482159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5373 % Double Excitation Contribution : 5.4627 % ||T1||/||T2|| : 4.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.252652 | | 3 7 | 1 1 | 129 | | -0.252652 | | 5 1 | 1 2 | 29 | | 0.881696 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051564 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112361 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060997 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3191 % Double Excitation Contribution : 6.6809 % ||T1||/||T2|| : 3.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.678651 | | 3 7 | 1 1 | 129 | | 0.678651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.090957 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.090957 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073044 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073044 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052680 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.052680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051695 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591951 16.107803 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591948 16.107719 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.766717023127057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5885 % Double Excitation Contribution : 5.4115 % ||T1||/||T2|| : 4.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.254926 | | 3 7 | 1 1 | 129 | | -0.254926 | | 5 1 | 1 2 | 29 | | 0.880600 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051393 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112110 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.059798 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.059798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194513 Printed all double excitations greater than 0.046525 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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= 0.736271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3498162688 9.5189848920 2 0.5482185217 14.9177848247 3 0.7355339417 20.0148966883 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.008848536278634 @@ 5 2 -198.810446283345158 @@ 5 3 -198.623130863291692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3154 % Double Excitation Contribution (+/-): 0.1382 % / 0.5464 % ||T1||/||T2|| : 12.0441 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 | | 0.958398 | | 5 1 | 2 2 | 30 | | -0.257381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009403 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005654 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009403 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005654 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6342 % Double Excitation Contribution (+/-): 0.1422 % / 98.2236 % ||T1||/||T2|| : 0.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.074349 | | 3 7 | 1 1 | 129 | | 0.074349 | | 5 1 | 1 2 | 29 | | -0.055050 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669373 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.025567 Printed all double excitations greater than 0.198359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1945 % Double Excitation Contribution (+/-): 0.6261 % / 1.1794 % ||T1||/||T2|| : 7.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.681681 | | 3 7 | 1 1 | 129 | | 0.681684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026874 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= 0.735534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349817 9.519010 2 0.548236 14.918257 3 0.735531 20.014821 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.623133653913243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3154 % Double Excitation Contribution (+/-): 0.1382 % / 0.5464 % ||T1||/||T2|| : 12.0441 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 | | 0.958398 | | 5 1 | 2 2 | 30 | | -0.257381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009402 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005653 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009402 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005653 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6345 % Double Excitation Contribution (+/-): 0.1422 % / 98.2233 % ||T1||/||T2|| : 0.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.074360 | | 3 7 | 1 1 | 129 | | 0.074359 | | 5 1 | 1 2 | 29 | | -0.055046 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669372 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.025569 Printed all double excitations greater than 0.198359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1945 % Double Excitation Contribution (+/-): 0.6261 % / 1.1794 % ||T1||/||T2|| : 7.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.681681 | | 3 7 | 1 1 | 129 | | 0.681684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026874 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= 0.548236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350121 9.527266 2 0.552524 15.034945 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= 0.552524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350116 9.527133 2 0.552430 15.032389 Converged root to diff. 0.000094 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.806234649400267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1377 % / 0.5436 % ||T1||/||T2|| : 12.0732 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 | | 0.958415 | | 5 1 | 2 2 | 30 | | -0.257350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003400 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008351 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010583 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008159 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008771 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005554 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007963 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003738 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003612 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006397 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013033 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005036 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004095 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004095 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003969 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005231 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006488 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003650 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006488 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003650 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011394 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009505 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003498 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003498 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010464 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003771 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004955 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003964 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007963 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014224 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006828 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003721 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005701 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008459 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005616 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003472 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004089 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005498 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006988 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003927 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003779 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003472 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004089 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005498 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006988 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003927 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003779 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004453 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003428 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004654 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003371 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004453 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003428 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006524 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003374 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004154 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003619 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003374 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004154 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003619 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003772 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006182 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004014 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003733 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005168 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003528 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003894 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007544 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011218 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004014 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003733 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005168 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003528 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007544 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011218 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003894 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008188 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004242 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003496 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004345 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003615 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009870 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003605 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004871 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003613 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009201 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005581 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005124 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007005 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003927 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008188 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004242 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003496 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004345 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003615 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009870 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003605 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004871 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003613 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009201 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005581 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005124 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007005 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7006 % Double Excitation Contribution (+/-): 0.1418 % / 98.1576 % ||T1||/||T2|| : 0.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.076742 | | 3 7 | 1 1 | 129 | | 0.076742 | | 5 1 | 1 2 | 29 | | -0.054252 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669010 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.026082 Printed all double excitations greater than 0.198292 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350420 9.535411 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350420 9.535402 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.008245216813776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3218 % Double Excitation Contribution (+/-): 0.1373 % / 0.5409 % ||T1||/||T2|| : 12.1013 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 | | 0.958428 | | 5 1 | 2 2 | 30 | | -0.257319 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003399 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008324 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010551 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008149 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008761 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005551 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007949 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003729 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003599 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006391 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013013 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005027 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004090 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004090 | | 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003965 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005227 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006453 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003647 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006453 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003647 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011365 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009483 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003493 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003493 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010454 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003768 | | 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004952 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003962 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007949 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014150 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006806 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003719 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005686 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008440 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005610 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003451 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004085 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005465 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006952 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003922 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003773 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003451 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004085 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005465 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006952 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003922 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003773 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004448 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003427 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 | | 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003364 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004448 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003427 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006508 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003373 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004155 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003623 | | 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003373 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004155 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003623 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003774 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006183 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004003 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003729 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005171 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003526 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003893 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007521 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011194 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004003 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003729 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005171 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003526 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007521 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011194 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003893 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008130 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004236 | | 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003476 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004334 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003611 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009805 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003597 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004840 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003594 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009088 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005517 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005101 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006989 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003921 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008130 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004236 | | 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003476 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004334 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003611 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009805 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003597 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004840 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003594 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009088 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005517 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005101 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006989 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003294 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.850801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674730475 9.9994502831 2 0.6667515479 18.1432325431 3 0.7932855038 21.5863966314 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.991191757508176 @@ 6 2 -198.691913257111935 @@ 6 3 -198.565379301259867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5194 % Double Excitation Contribution : 15.4806 % ||T1||/||T2|| : 2.3366 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 | 31 | | 0.894661 | | 5 2 | 2 1 | 32 | | -0.202171 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.319439 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084439 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183869 Printed all double excitations greater than 0.078691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5098 % Double Excitation Contribution : 6.4902 % ||T1||/||T2|| : 3.7958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.953571 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059465 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126874 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056280 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062980 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5674 % Double Excitation Contribution : 86.4326 % ||T1||/||T2|| : 0.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.216859 | | 5 2 | 1 1 | 31 | | 0.272351 | | 5 2 | 2 1 | 32 | | -0.095539 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.852461 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.073668 Printed all double excitations greater than 0.185938 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= 0.793286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367677 10.004996 2 0.666678 18.141237 3 0.794903 21.630399 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= 0.794903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367672 10.004855 2 0.666682 18.141352 3 0.794858 21.629191 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.563806631192421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6064 % Double Excitation Contribution : 15.3936 % ||T1||/||T2|| : 2.3444 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 | 31 | | 0.895146 | | 5 2 | 2 1 | 32 | | -0.202174 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.318306 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084215 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183963 Printed all double excitations greater than 0.078469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5457 % Double Excitation Contribution : 6.4543 % ||T1||/||T2|| : 3.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.953753 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059356 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126436 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056043 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062738 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8097 % Double Excitation Contribution : 86.1903 % ||T1||/||T2|| : 0.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.222885 | | 5 2 | 1 1 | 31 | | 0.271266 | | 5 2 | 2 1 | 32 | | -0.097077 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.851136 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.074323 Printed all double excitations greater than 0.185677 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= 0.666682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368111 10.016815 2 0.666544 18.137581 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= 0.666544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368112 10.016826 2 0.666544 18.137572 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.692121273704089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7940 % Double Excitation Contribution : 15.2060 % ||T1||/||T2|| : 2.3614 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 | 31 | | 0.896190 | | 5 2 | 2 1 | 32 | | -0.202173 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.315848 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.083713 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.184167 Printed all double excitations greater than 0.077990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6215 % Double Excitation Contribution : 6.3785 % ||T1||/||T2|| : 3.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.954106 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059104 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.125487 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.055564 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062254 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050512 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369063 10.042710 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369060 10.042637 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.989604661190270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1799 % Double Excitation Contribution : 14.8201 % ||T1||/||T2|| : 2.3974 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 | 31 | | 0.898333 | | 5 2 | 2 1 | 32 | | -0.202177 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.310749 | | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.082650 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.099204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.184586 Printed all double excitations greater than 0.076994 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.839020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3413790113 9.2893954374 2 0.6525768400 17.7575191198 3 0.7202327176 19.5985291994 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.017285793747590 @@ 6 2 -198.706087965035010 @@ 6 3 -198.638432087426906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0242 % Double Excitation Contribution (+/-): 0.2097 % / 2.7661 % ||T1||/||T2|| : 5.7100 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 | 31 | | 0.954804 | | 5 2 | 2 1 | 32 | | -0.228042 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.127795 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 0.6205 % / 1.5717 % ||T1||/||T2|| : 6.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.970696 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063502 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050813 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8553 % Double Excitation Contribution (+/-): 3.5493 % / 75.5955 % ||T1||/||T2|| : 0.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.234232 | | 1 6 | 6 1 | 87 | | -0.095455 | | 5 2 | 1 1 | 31 | | 0.357003 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.801997 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.091335 Printed all double excitations greater than 0.177927 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= 0.720233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341671 9.297346 2 0.652424 17.753351 3 0.723873 19.697593 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= 0.723873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341669 9.297274 2 0.652441 17.753835 3 0.723768 19.694718 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= 0.723768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341669 9.297274 2 0.652441 17.753821 3 0.723771 19.694798 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.634894291856114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0616 % Double Excitation Contribution (+/-): 0.2090 % / 2.7294 % ||T1||/||T2|| : 5.7473 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 | 31 | | 0.955049 | | 5 2 | 2 1 | 32 | | -0.227818 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.126653 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8399 % Double Excitation Contribution (+/-): 0.6125 % / 1.5476 % ||T1||/||T2|| : 6.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.970883 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063085 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050415 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0720 % Double Excitation Contribution (+/-): 3.5259 % / 75.4021 % ||T1||/||T2|| : 0.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.242682 | | 1 6 | 6 1 | 87 | | -0.095900 | | 5 2 | 1 1 | 31 | | 0.354872 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.800603 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.091809 Printed all double excitations greater than 0.177683 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= 0.652441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341834 9.301766 2 0.652346 17.751227 Converged root to diff. 0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.706319203801570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0828 % Double Excitation Contribution (+/-): 0.2087 % / 2.7085 % ||T1||/||T2|| : 5.7688 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 | 31 | | 0.955186 | | 5 2 | 2 1 | 32 | | -0.227699 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125989 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8567 % Double Excitation Contribution (+/-): 0.6084 % / 1.5350 % ||T1||/||T2|| : 6.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.970964 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062868 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050213 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029280 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342533 9.320802 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342533 9.320809 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.016131369197723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1656 % Double Excitation Contribution (+/-): 0.2074 % / 2.6270 % ||T1||/||T2|| : 5.8550 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 | 31 | | 0.955727 | | 5 2 | 2 1 | 32 | | -0.227206 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.123406 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.045888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.850801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674730475 9.9994502831 2 0.6667515479 18.1432325431 3 0.7932855038 21.5863966314 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.991191757508176 @@ 7 2 -198.691913257111906 @@ 7 3 -198.565379301259867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5194 % Double Excitation Contribution : 15.4806 % ||T1||/||T2|| : 2.3366 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 | 39 | | 0.894661 | | 5 3 | 2 1 | 40 | | -0.202171 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.319439 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084439 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183869 Printed all double excitations greater than 0.078691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5098 % Double Excitation Contribution : 6.4902 % ||T1||/||T2|| : 3.7958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.953571 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059465 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126874 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056280 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062980 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5674 % Double Excitation Contribution : 86.4326 % ||T1||/||T2|| : 0.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.216859 | | 5 3 | 1 1 | 39 | | 0.272351 | | 5 3 | 2 1 | 40 | | -0.095539 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.852461 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.073668 Printed all double excitations greater than 0.185938 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= 0.793286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367677 10.004996 2 0.666678 18.141237 3 0.794903 21.630399 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= 0.794903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367672 10.004855 2 0.666682 18.141352 3 0.794858 21.629191 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.563806631192392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6064 % Double Excitation Contribution : 15.3936 % ||T1||/||T2|| : 2.3444 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 | 39 | | 0.895146 | | 5 3 | 2 1 | 40 | | -0.202174 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.318306 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084215 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183963 Printed all double excitations greater than 0.078469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5457 % Double Excitation Contribution : 6.4543 % ||T1||/||T2|| : 3.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.953753 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059356 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126436 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056043 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062738 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8097 % Double Excitation Contribution : 86.1903 % ||T1||/||T2|| : 0.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.222885 | | 5 3 | 1 1 | 39 | | 0.271266 | | 5 3 | 2 1 | 40 | | -0.097077 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.851136 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.074323 Printed all double excitations greater than 0.185677 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= 0.666682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368111 10.016815 2 0.666544 18.137581 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= 0.666544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368112 10.016826 2 0.666544 18.137572 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.692121273704061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7940 % Double Excitation Contribution : 15.2060 % ||T1||/||T2|| : 2.3614 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 | 39 | | 0.896190 | | 5 3 | 2 1 | 40 | | -0.202173 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.315848 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.083713 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.184167 Printed all double excitations greater than 0.077990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6215 % Double Excitation Contribution : 6.3785 % ||T1||/||T2|| : 3.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.954106 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059104 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.125487 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.055564 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062254 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050512 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369063 10.042710 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369060 10.042637 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.989604661190270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1799 % Double Excitation Contribution : 14.8201 % ||T1||/||T2|| : 2.3974 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 | 39 | | 0.898333 | | 5 3 | 2 1 | 40 | | -0.202177 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.310749 | | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.082650 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.099204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.184586 Printed all double excitations greater than 0.076994 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.839020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3413790113 9.2893954374 2 0.6525768400 17.7575191198 3 0.7202327176 19.5985291994 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.017285793747561 @@ 7 2 -198.706087965034982 @@ 7 3 -198.638432087426878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0242 % Double Excitation Contribution (+/-): 0.2097 % / 2.7661 % ||T1||/||T2|| : 5.7100 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 | 39 | | 0.954804 | | 5 3 | 2 1 | 40 | | -0.228042 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.127795 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 0.6205 % / 1.5717 % ||T1||/||T2|| : 6.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.970696 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063502 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050813 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8553 % Double Excitation Contribution (+/-): 3.5493 % / 75.5955 % ||T1||/||T2|| : 0.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.234232 | | 1 7 | 6 1 | 95 | | -0.095455 | | 5 3 | 1 1 | 39 | | 0.357003 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.801997 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.091335 Printed all double excitations greater than 0.177927 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= 0.720233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341671 9.297346 2 0.652424 17.753351 3 0.723873 19.697593 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= 0.723873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341669 9.297274 2 0.652441 17.753835 3 0.723768 19.694718 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= 0.723768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341669 9.297274 2 0.652441 17.753821 3 0.723771 19.694798 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.634894291856114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0616 % Double Excitation Contribution (+/-): 0.2090 % / 2.7294 % ||T1||/||T2|| : 5.7473 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 | 39 | | 0.955049 | | 5 3 | 2 1 | 40 | | -0.227818 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.126653 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8399 % Double Excitation Contribution (+/-): 0.6125 % / 1.5476 % ||T1||/||T2|| : 6.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.970883 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063085 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050415 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0720 % Double Excitation Contribution (+/-): 3.5259 % / 75.4021 % ||T1||/||T2|| : 0.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.242682 | | 1 7 | 6 1 | 95 | | -0.095900 | | 5 3 | 1 1 | 39 | | 0.354872 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.800603 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.091809 Printed all double excitations greater than 0.177683 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= 0.652441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341834 9.301766 2 0.652346 17.751227 Converged root to diff. 0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.706319203801542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0828 % Double Excitation Contribution (+/-): 0.2087 % / 2.7085 % ||T1||/||T2|| : 5.7688 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 | 39 | | 0.955186 | | 5 3 | 2 1 | 40 | | -0.227699 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125989 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8567 % Double Excitation Contribution (+/-): 0.6084 % / 1.5350 % ||T1||/||T2|| : 6.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.970964 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062868 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050213 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029280 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342533 9.320802 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342533 9.320809 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.016131369197723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1656 % Double Excitation Contribution (+/-): 0.2074 % / 2.6270 % ||T1||/||T2|| : 5.8550 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 | 39 | | 0.955727 | | 5 3 | 2 1 | 40 | | -0.227206 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.123406 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.045888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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= 0.775950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5406276938 14.7112278897 2 0.7720336612 21.0081045769 3 0.7753724007 21.0989563009 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.818037111266932 @@ 8 2 -198.586631143872921 @@ 8 3 -198.583292404349066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2459 % Double Excitation Contribution : 99.7541 % ||T1||/||T2|| : 0.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.031724 | | 3 6 | 1 1 | 55 | | -0.031724 | | 6 3 | 1 1 | 32 | | 0.011266 | | 7 2 | 1 1 | 17 | | -0.011266 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.009919 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3135 % Double Excitation Contribution : 6.6865 % ||T1||/||T2|| : 3.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.678632 | | 3 6 | 1 1 | 55 | | 0.678632 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0715 % Double Excitation Contribution : 5.9285 % ||T1||/||T2|| : 3.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.681129 | | 3 6 | 1 1 | 55 | | 0.681129 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048697 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= 0.775372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540642 14.711611 2 0.772033 21.008076 3 0.775371 21.098921 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.583293708324106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2460 % Double Excitation Contribution : 99.7540 % ||T1||/||T2|| : 0.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.031727 | | 3 6 | 1 1 | 55 | | -0.031727 | | 6 3 | 1 1 | 32 | | 0.011266 | | 7 2 | 1 1 | 17 | | -0.011266 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.009919 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3135 % Double Excitation Contribution : 6.6865 % ||T1||/||T2|| : 3.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.678632 | | 3 6 | 1 1 | 55 | | 0.678632 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0715 % Double Excitation Contribution : 5.9285 % ||T1||/||T2|| : 3.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.681129 | | 3 6 | 1 1 | 55 | | 0.681129 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048697 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= 0.772033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540723 14.713826 2 0.772033 21.008092 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.586631615793266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2460 % Double Excitation Contribution : 99.7540 % ||T1||/||T2|| : 0.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.031727 | | 3 6 | 1 1 | 55 | | -0.031727 | | 6 3 | 1 1 | 32 | | 0.011266 | | 7 2 | 1 1 | 17 | | -0.011266 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.009919 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3158 % Double Excitation Contribution : 6.6842 % ||T1||/||T2|| : 3.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.678641 | | 3 6 | 1 1 | 55 | | 0.678641 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090955 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090955 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052797 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051708 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546123 14.860761 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546002 14.857476 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546005 14.857549 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.812659892067018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2618 % Double Excitation Contribution : 99.7382 % ||T1||/||T2|| : 0.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.032874 | | 3 6 | 1 1 | 55 | | -0.032874 | | 6 3 | 1 1 | 32 | | 0.011424 | | 7 2 | 1 1 | 17 | | -0.011424 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674355 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.010233 Printed all double excitations greater than 0.199738 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 0.774137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5442169389 14.8088962182 2 0.7591563011 20.6576937858 3 0.7692296581 20.9318037716 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.814447866129228 @@ 8 2 -198.599508503894384 @@ 8 3 -198.589435146960028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0866 % Double Excitation Contribution (+/-): 0.1497 % / 98.7637 % ||T1||/||T2|| : 0.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.067678 | | 3 6 | 1 1 | 55 | | -0.067678 | | 6 3 | 1 1 | 32 | | -0.021390 | | 7 2 | 1 1 | 17 | | -0.021390 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671341 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.020848 Printed all double excitations greater than 0.198910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.5599 % / 1.4505 % ||T1||/||T2|| : 6.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691970 | | 3 6 | 1 1 | 55 | | 0.691970 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046198 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046198 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036102 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4174 % Double Excitation Contribution (+/-): 0.5972 % / 8.9853 % ||T1||/||T2|| : 3.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.666577 | | 3 6 | 1 1 | 55 | | 0.666577 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.183627 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.183627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190176 Printed all double excitations greater than 0.061911 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= 0.769230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544335 14.812119 2 0.759153 20.657598 3 0.769318 20.934219 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.589346372038278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0880 % Double Excitation Contribution (+/-): 0.1497 % / 98.7623 % ||T1||/||T2|| : 0.1049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.067731 | | 3 6 | 1 1 | 55 | | -0.067731 | | 6 3 | 1 1 | 32 | | -0.021385 | | 7 2 | 1 1 | 17 | | -0.021385 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671336 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.020861 Printed all double excitations greater than 0.198909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9904 % Double Excitation Contribution (+/-): 0.5596 % / 1.4500 % ||T1||/||T2|| : 6.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691974 | | 3 6 | 1 1 | 55 | | 0.691974 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046189 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046189 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036089 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6520 % Double Excitation Contribution (+/-): 0.5978 % / 8.7502 % ||T1||/||T2|| : 3.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.667464 | | 3 6 | 1 1 | 55 | | 0.667464 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.180690 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.180690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190423 Printed all double excitations greater than 0.061149 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= 0.759153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544579 14.818745 2 0.759142 20.657305 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.599522786501382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0913 % Double Excitation Contribution (+/-): 0.1496 % / 98.7591 % ||T1||/||T2|| : 0.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.067846 | | 3 6 | 1 1 | 55 | | -0.067846 | | 6 3 | 1 1 | 32 | | -0.021399 | | 7 2 | 1 1 | 17 | | -0.021399 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671320 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.020893 Printed all double excitations greater than 0.198906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9919 % Double Excitation Contribution (+/-): 0.5591 % / 1.4491 % ||T1||/||T2|| : 6.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691982 | | 3 6 | 1 1 | 55 | | 0.691982 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046168 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046168 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036068 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028342 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549543 14.953817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549433 14.950834 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549435 14.950899 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.809229347405335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1579 % Double Excitation Contribution (+/-): 0.1490 % / 98.6931 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.070159 | | 3 6 | 1 1 | 55 | | -0.070159 | | 6 3 | 1 1 | 32 | | -0.021619 | | 7 2 | 1 1 | 17 | | -0.021619 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.670935 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.670935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.021521 Printed all double excitations greater than 0.198839 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7748967107 Total MP2 energy: -199.3387949520 Total CC2 energy: -199.3455642662 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8879666 | 24.16280 | 194886.140 | 95.91 | | ^1Ag | 2 | 0.9071445 | 24.68466 | 199095.208 | 95.74 | | ^1Ag | 3 | 0.9106102 | 24.77896 | 199855.826 | 93.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8324956 | 22.65336 | 182711.661 | 98.94 | | ^3Ag | 2 | 0.8688161 | 23.64169 | 190683.097 | 98.68 | | ^3Ag | 3 | 0.8881951 | 24.16902 | 194936.282 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 | | ^1B3u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 | | ^1B3u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 | | ^3B3u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 | | ^3B3u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 | | ^1B2u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 | | ^1B2u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 | | ^3B2u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 | | ^3B2u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8879664 | 24.16279 | 194886.095 | 95.55 | | ^1B1g | 2 | 0.8880970 | 24.16635 | 194914.764 | 95.82 | | ^1B1g | 3 | 0.9235995 | 25.13242 | 202706.650 | 92.82 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8688162 | 23.64169 | 190683.123 | 98.68 | | ^3B1g | 2 | 0.8885410 | 24.17843 | 195012.202 | 98.38 | | ^3B1g | 3 | 0.9197377 | 25.02734 | 201859.087 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5999345 | 16.32505 | 131670.400 | 96.60 | | ^1B1u | 2 | 0.7604146 | 20.69193 | 166891.704 | 95.11 | | ^1B1u | 3 | 0.8262023 | 22.48211 | 181330.449 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3604890 | 9.80940 | 79118.191 | 99.48 | | ^3B1u | 2 | 0.7262591 | 19.76252 | 159395.455 | 98.44 | | ^3B1u | 3 | 0.7475919 | 20.34301 | 164077.452 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 | | ^1B2g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 | | ^1B2g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 | | ^3B2g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 | | ^3B2g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 | | ^1B3g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 | | ^1B3g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 | | ^3B3g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 | | ^3B3g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7604164 | 20.69198 | 166892.099 | 95.11 | | ^1Au | 2 | 0.7623244 | 20.74390 | 167310.865 | 95.27 | | ^1Au | 3 | 1.0506651 | 28.59005 | 230594.341 | 93.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7475951 | 20.34310 | 164078.152 | 98.24 | | ^3Au | 2 | 0.7625834 | 20.75095 | 167367.720 | 98.10 | | ^3Au | 3 | 1.0431783 | 28.38632 | 228951.162 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4575976662 2 ^1Ag -198.4384197438 3 ^1Ag -198.4349541145 1 ^3Ag -198.5130686778 2 ^3Ag -198.4767481390 3 ^3Ag -198.4573692031 1 ^1B3u -199.1182907443 2 ^1B3u -198.6116008762 3 ^1B3u -198.5235713562 1 ^3B3u -199.1681889620 2 ^3B3u -198.6260378497 3 ^3B3u -198.5410970621 1 ^1B2u -199.1182907443 2 ^1B2u -198.6116008762 3 ^1B2u -198.5235713562 1 ^3B2u -199.1681889620 2 ^3B2u -198.6260378497 3 ^3B2u -198.5410970621 1 ^1B1g -198.4575978746 2 ^1B1g -198.4574672496 3 ^1B1g -198.4219648029 1 ^3B1g -198.4767480216 2 ^3B1g -198.4570232865 3 ^3B1g -198.4258265827 1 ^1B1u -198.7456297755 2 ^1B1u -198.5851497060 3 ^1B1u -198.5193619404 1 ^3B1u -198.9850752614 2 ^3B1u -198.6193051284 3 ^3B1u -198.5979723822 1 ^1B2g -198.9524720619 2 ^1B2g -198.6919802847 3 ^1B2g -198.5037077819 1 ^3B2g -198.9914652583 2 ^3B2g -198.7046043534 3 ^3B2g -198.5083870925 1 ^1B3g -198.9524720619 2 ^1B3g -198.6919802847 3 ^1B3g -198.5037077819 1 ^3B3g -198.9914652583 2 ^3B3g -198.7046043534 3 ^3B3g -198.5083870925 1 ^1Au -198.5851479046 2 ^1Au -198.5832398664 3 ^1Au -198.2948991312 1 ^3Au -198.5979691933 2 ^3Au -198.5829808164 3 ^3Au -198.3023860050 Total SCF energy: -198.7748967107 Total RSTAR energy: -199.3455642662 Total CCSD energy: -199.3390802031 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6343326 | 17.26107 | 139219.919 | 0.56 | | ^1Ag | 2 | 0.6427095 | 17.48901 | 141058.426 | 1.37 | | ^1Ag | 3 | 0.8950697 | 24.35608 | 196445.084 | 96.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8323020 | 22.64809 | 182669.176 | 98.94 | | ^3Ag | 2 | 0.8725414 | 23.74306 | 191500.708 | 98.82 | | ^3Ag | 3 | 0.8856881 | 24.10080 | 194386.058 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 | | ^1B3u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 | | ^1B3u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 | | ^3B3u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 | | ^3B3u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 | | ^1B2u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 | | ^1B2u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 | | ^3B2u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 | | ^3B2u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6343327 | 17.26107 | 139219.944 | 0.30 | | ^1B1g | 2 | 0.8950700 | 24.35609 | 196445.153 | 95.71 | | ^1B1g | 3 | 0.8952887 | 24.36204 | 196493.151 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6178845 | 16.81349 | 135609.962 | 1.10 | | ^3B1g | 2 | 0.8725414 | 23.74306 | 191500.707 | 98.82 | | ^3B1g | 3 | 0.8948703 | 24.35066 | 196401.335 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5985384 | 16.28706 | 131363.991 | 95.61 | | ^1B1u | 2 | 0.7722904 | 21.01509 | 169498.138 | 95.48 | | ^1B1u | 3 | 0.8474098 | 23.05919 | 185984.942 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3473234 | 9.45115 | 76228.683 | 99.40 | | ^3B1u | 2 | 0.6968536 | 18.96235 | 152941.689 | 25.55 | | ^3B1u | 3 | 0.7362708 | 20.03495 | 161592.769 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 | | ^1B2g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 | | ^1B2g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 | | ^3B2g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 | | ^3B2g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 | | ^1B3g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 | | ^1B3g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 | | ^3B3g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 | | ^3B3g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6925369 | 18.84489 | 151994.285 | 2.02 | | ^1Au | 2 | 0.7722896 | 21.01507 | 169497.971 | 95.48 | | ^1Au | 3 | 0.7759502 | 21.11468 | 170301.372 | 94.41 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6953493 | 18.92142 | 152611.537 | 11.48 | | ^3Au | 2 | 0.7596316 | 20.67063 | 166719.870 | 97.98 | | ^3Au | 3 | 0.7741372 | 21.06534 | 169903.470 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7047475717 2 ^1Ag -198.6963707168 3 ^1Ag -198.4440105338 1 ^3Ag -198.5067781902 2 ^3Ag -198.4665387701 3 ^3Ag -198.4533921466 1 ^1B3u -199.1144500372 2 ^1B3u -198.5911238562 3 ^1B3u -198.4985670239 1 ^3B3u -199.1650196234 2 ^3B3u -198.6095864911 3 ^3B3u -198.5159363819 1 ^1B2u -199.1144500372 2 ^1B2u -198.5911238562 3 ^1B2u -198.4985670239 1 ^3B2u -199.1650196234 2 ^3B2u -198.6095864911 3 ^3B2u -198.5159363819 1 ^1B1g -198.7047474579 2 ^1B1g -198.4440102175 3 ^1B1g -198.4437915227 1 ^3B1g -198.7211957464 2 ^3B1g -198.4665387742 3 ^3B1g -198.4442098691 1 ^1B1u -198.7405418127 2 ^1B1u -198.5667898523 3 ^1B1u -198.4916704461 1 ^3B1u -198.9917567633 2 ^3B1u -198.6422265878 3 ^3B1u -198.6028093680 1 ^1B2g -198.9596644269 2 ^1B2g -198.6718676921 3 ^1B2g -198.4882790224 1 ^3B2g -198.9913450996 2 ^3B2g -198.6867998835 3 ^3B2g -198.5000603631 1 ^1B3g -198.9596644269 2 ^1B3g -198.6718676921 3 ^1B3g -198.4882790224 1 ^3B3g -198.9913450996 2 ^3B3g -198.6867998835 3 ^3B3g -198.5000603631 1 ^1Au -198.6465432759 2 ^1Au -198.5667906176 3 ^1Au -198.5631300493 1 ^3Au -198.6437308719 2 ^3Au -198.5794485764 3 ^3Au -198.5649430252 Total SCF energy: -198.7748967107 Total RSTAR energy: -199.3390802031 Total CC3 energy: -199.3586648050 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4737735 | 12.89203 | 103981.254 | 0.21 | | ^1Ag | 2 | 0.4886921 | 13.29799 | 107255.519 | 0.65 | | ^1Ag | 3 | 0.8944099 | 24.33813 | 196300.286 | 93.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8336593 | 22.68502 | 182967.056 | 98.56 | | ^3Ag | 2 | 0.8733613 | 23.76537 | 191680.653 | 98.42 | | ^3Ag | 3 | 0.8824173 | 24.01180 | 193668.214 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 | | ^1B3u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 | | ^1B3u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 | | ^3B3u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 | | ^3B3u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 | | ^1B2u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 | | ^1B2u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 | | ^3B2u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 | | ^3B2u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4737732 | 12.89202 | 103981.187 | 0.12 | | ^1B1g | 2 | 0.8944103 | 24.33814 | 196300.379 | 92.48 | | ^1B1g | 3 | 0.8961149 | 24.38453 | 196674.486 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4513178 | 12.28098 | 99052.809 | 0.42 | | ^3B1g | 2 | 0.8733570 | 23.76525 | 191679.701 | 98.42 | | ^3B1g | 3 | 0.8764254 | 23.84875 | 192353.151 | 45.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5919478 | 16.10772 | 129917.520 | 94.59 | | ^1B1u | 2 | 0.7720323 | 21.00807 | 169441.498 | 93.32 | | ^1B1u | 3 | 0.8423490 | 22.92148 | 184874.243 | 90.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3504196 | 9.53540 | 76908.209 | 99.32 | | ^3B1u | 2 | 0.5524302 | 15.03239 | 121244.404 | 1.70 | | ^3B1u | 3 | 0.7355312 | 20.01482 | 161430.427 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 | | ^1B2g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 | | ^1B2g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 | | ^3B2g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 | | ^3B2g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 | | ^1B3g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 | | ^1B3g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 | | ^3B3g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 | | ^3B3g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5460049 | 14.85755 | 119834.226 | 0.26 | | ^1Au | 2 | 0.7720332 | 21.00809 | 169441.698 | 93.32 | | ^1Au | 3 | 0.7753711 | 21.09892 | 170174.284 | 94.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5494355 | 14.95090 | 120587.143 | 1.16 | | ^3Au | 2 | 0.7591420 | 20.65731 | 166612.413 | 97.99 | | ^3Au | 3 | 0.7693184 | 20.93422 | 168845.878 | 90.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8848913470 2 ^1Ag -198.8699726977 3 ^1Ag -198.4642548826 1 ^3Ag -198.5250055502 2 ^3Ag -198.4853034821 3 ^3Ag -198.4762474859 1 ^1B3u -199.1361035277 2 ^1B3u -198.6129113848 3 ^1B3u -198.5247206524 1 ^3B3u -199.1850635947 2 ^3B3u -198.6308324681 3 ^3B3u -198.5415295598 1 ^1B2u -199.1361035277 2 ^1B2u -198.6129113848 3 ^1B2u -198.5247206524 1 ^3B2u -199.1850635947 2 ^3B2u -198.6308324681 3 ^3B2u -198.5415295598 1 ^1B1g -198.8848916521 2 ^1B1g -198.4642544597 3 ^1B1g -198.4625499006 1 ^3B1g -198.9073469963 2 ^3B1g -198.4853078179 3 ^3B1g -198.4822393553 1 ^1B1u -198.7667170231 2 ^1B1u -198.5866325295 3 ^1B1u -198.5163157679 1 ^3B1u -199.0082452168 2 ^3B1u -198.8062346494 3 ^3B1u -198.6231336539 1 ^1B2g -198.9896046612 2 ^1B2g -198.6921212737 3 ^1B2g -198.5638066312 1 ^3B2g -199.0161313692 2 ^3B2g -198.7063192038 3 ^3B2g -198.6348942919 1 ^1B3g -198.9896046612 2 ^1B3g -198.6921212737 3 ^1B3g -198.5638066312 1 ^3B3g -199.0161313692 2 ^3B3g -198.7063192038 3 ^3B3g -198.6348942919 1 ^1Au -198.8126598921 2 ^1Au -198.5866316158 3 ^1Au -198.5832937083 1 ^3Au -198.8092293474 2 ^3Au -198.5995227865 3 ^3Au -198.5893463720 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 104593.276 26232.641 Date and time (Linux) : Thu Jan 23 03:23:22 2020 Host name : nazare085.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 29 hours 3 minutes 17 seconds Total wall time used in DALTON: 7 hours 17 minutes 14 seconds Date and time (Linux) : Thu Jan 23 03:23:22 2020 Host name : nazare085.cluster